Cyclopentadiene C5H6 structure – Flashcards

Flashcard maker : Joel Boykin

Molecular Formula C5H6
Average mass 66.101 Da
Density 0.9±0.1 g/cm3
Boiling Point 41.5±0.0 °C at 760 mmHg
Flash Point -32.2±13.0 °C
Molar Refractivity 22.3±0.3 cm3
Polarizability 8.8±0.5 10-24cm3
Surface Tension 34.9±3.0 dyne/cm
Molar Volume 75.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -97.2 °C Oxford University Chemical Safety Data (No longer updated) More details
      -97.2 °C Jean-Claude Bradley Open Melting Point Dataset 15690
      -85 °C Jean-Claude Bradley Open Melting Point Dataset 20636
    • Experimental Boiling Point:

      107 F (41.6667 °C)
      NIOSH GY1000000
      40.8 °C Oxford University Chemical Safety Data (No longer updated) More details
    • Experimental Ionization Potent:

      8.56 Ev NIOSH GY1000000
    • Experimental Vapor Pressure:

      400 mmHg NIOSH GY1000000
    • Experimental Flash Point:

      0 °C Oxford University Chemical Safety Data (No longer updated) More details
    • Experimental Freezing Point:

      -121 F (-85 °C)
      NIOSH GY1000000
    • Experimental Solubility:

      Insoluble NIOSH GY1000000
  • Miscellaneous
    • Appearance:

      Colorless liquid with an irritating, terpene-like odor. NIOSH GY1000000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable at room temperature. Incompatible with oxidizing agents, acids and a wide varietyof other compounds. May form peroxides in storage. May undergospontaneous polymerisation. Decomposes on heating.
      Highly flammable. Mixtures with air are explosive. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses. Effective ventilation. Remove sourcesof ignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH GY1000000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH GY1000000
    • Symptoms:

      Irritation eyes, nose NIOSH GY1000000
    • Target Organs:

      Eyes, respiratory system NIOSH GY1000000
    • Incompatibility:

      Strong oxidizers, fuming nitric acid, sulfuric acid [Note: Polymerizes to dicyclopentadiene upon standing.] NIOSH GY1000000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH GY1000000
    • Exposure Limits:

      NIOSH REL : TWA 75 ppm (200 mg/m 3 ) OSHA PEL : TWA 75 ppm (200 mg/m 3 ) NIOSH GY1000000
  • Gas Chromatography
    • Retention Index (Kovats):

      564 (estimated with error: 39) NIST Spectra mainlib_196, replib_60843
      538.1 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 542927; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      533 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -40 C for 12 min; -40 – 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 – 220 C at 20 deg/min; hold 220 C for 2 min; CAS no: 542927; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 639, 1993, 239-253.) NIST Spectra nist ri
      542 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 542927; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Diez, M.A.; Guillen, M.D., Kovats retention indices of selected mono and polycyclic olefins, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 10, 1987, 461-463., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 542927; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      545 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 542927; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Diez, M.A.; Guillen, M.D., Kovats retention indices of selected mono and polycyclic olefins, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 10, 1987, 461-463., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 542927; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      541 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Start T: 80 C; CAS no: 542927; Active phase: BP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Diez, M.A.; Guillen, M.D., Kovats retention indices of selected mono and polycyclic olefins, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 10, 1987, 461-463.) NIST Spectra nist ri
      543 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Start T: 100 C; CAS no: 542927; Active phase: BP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Diez, M.A.; Guillen, M.D., Kovats retention indices of selected mono and polycyclic olefins, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 10, 1987, 461-463.) NIST Spectra nist ri
      540 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 542927; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      546 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 542927; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      510.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.5 mm; Column length: 45 m; Column type: Capillary; Start T: 80 C; CAS no: 542927; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      534.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.5 mm; Column length: 45 m; Column type: Capillary; Start T: 100 C; CAS no: 542927; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      549.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 542927; Active phase: SE-54; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      552.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 542927; Active phase: SE-54; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      527 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 70 C; CAS no: 542927; Active phase: Squalane; Carrier gas: He; Substrate: Risorb (0.2-0.3 mm); Data type: Kovats RI; Authors: Safina, L.R.; Poznyak, T.I.; Lisitsyn, D.M.; Kiseleva, E.V.; Kovalev, G.I., Selective gas-chromatographic determination of trace unsaturated and aromatic-hydrocarbons in complex-mixtures, J. Appl. Chem. USSR (Engl. Transl.), 44(5), 1989, 749-754., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 67 C; CAS no: 542927; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      521.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 542927; Active phase: Squalane; Data type: Kovats RI; Authors: Papazova, D.; Milina, R.; Dimov, N., Comparative evaluation of retention of hydrocarbons present in the C5-petroleum fraction of methylsilicone and squalane phases, Chromatographia, 25(3), 1988, 177-180.) NIST Spectra nist ri
      523 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 64 C; CAS no: 542927; Active phase: Squalane; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Sojak, L.; Ruman, J.; Janak, J., Characterization of Monoalkylcyclopentadiens by Retention-Structure Correlation in Capillary Gas Chromatography, J. Chromatogr., 391, 1987, 79-87.) NIST Spectra nist ri
      521.8 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 542927; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142.) NIST Spectra nist ri
      521.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 542927; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 1. Pyrolysis of heptane, Ind. Eng. Chem. Prod. Res. Dev., 18(1), 1979, 30-37.) NIST Spectra nist ri
      518 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 27 C; CAS no: 542927; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      521 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 49 C; CAS no: 542927; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      530 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 542927; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 86 C; CAS no: 542927; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      520.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 70 m; Column type: Capillary; Start T: 40 C; CAS no: 542927; Active phase: Squalane; Data type: Kovats RI; Authors: Stopp, I.; Engewald, W.; Kuhn, H.; Welsch, Th., Molekulstruktur und retentionsverhalten. VIII. Zum gaschromatographischen retentionsverhalten von dicyclopentadienderivaten, J. Chromatogr., 147, 1978, 21-30.) NIST Spectra nist ri
      516.61 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 27 C; CAS no: 542927; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G.; Dielmann, G., Identification by means of retention parameters, J. Chromatogr. Sci., 11, 1973, 151-159.) NIST Spectra nist ri
      519 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 542927; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      522 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 542927; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      528 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 542927; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      745.7 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 64 C; CAS no: 542927; Active phase: Carbowax 20M; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Sojak, L.; Ruman, J.; Janak, J., Characterization of Monoalkylcyclopentadiens by Retention-Structure Correlation in Capillary Gas Chromatography, J. Chromatogr., 391, 1987, 79-87.) NIST Spectra nist ri
      735 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 542927; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Umano, K.; Shibamoto, T., Analysis of headspace volatiles from overheated beef fat, J. Agric. Food Chem., 35(1), 1987, 14-18.) NIST Spectra nist ri
    • Retention Index (Lee):

      97.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 542927; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      525 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 15 min; CAS no: 542927; Active phase: PONA; Carrier gas: Nitrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T., Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline, Chromatographia, 70(3/4), 2009, 511-518.) NIST Spectra nist ri
      538 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 100 m; Column type: Capillary; CAS no: 542927; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Perkin Elmer Instruments, Detailed hydrocarbon analysis (DHAX) Model 4015, 2002.) NIST Spectra nist ri
      530 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; CAS no: 542927; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Application of Methods of Molecular Dynamics in Chromato-Spectral Identification of ISomeric Products of Organic reactions (in Russian), Zh. Org. Khim., 34(10), 1998, 1463-1470, In original 1463-1470.) NIST Spectra nist ri
      535 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; CAS no: 542927; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Application of Methods of Molecular Dynamics in Chromato-Spectral Identification of ISomeric Products of Organic reactions (in Russian), Zh. Org. Khim., 34(10), 1998, 1463-1470, In original 1463-1470.) NIST Spectra nist ri
      522 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 74.6 m; Column type: Capillary; Start T: 50 C; CAS no: 542927; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Xu, Y., Capillary gas chromatographic analysis of individual hydrocarbons in catalytic cracking gasoline boiling below 100 C, Chin. J. Chromatogr., 7(2), 1989, 88-92.) NIST Spectra nist ri
      523 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 542927; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
      539 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 542927; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 41.5±0.0 °C at 760 mmHg
Vapour Pressure: 418.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.4±0.8 kJ/mol
Flash Point: -32.2±13.0 °C
Index of Refraction: 1.503
Molar Refractivity: 22.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.16
ACD/KOC (pH 5.5): 360.02
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.16
ACD/KOC (pH 7.4): 360.02
Polar Surface Area: 0 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 75.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 69.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): -91.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 427 (Mean VP of Antoine & Grain methods)
 MP (exp database): -85 deg C
 BP (exp database): 41 deg C
 VP (exp database): 4.35E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 470.6
 log Kow used: 2.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1906.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.36E-002 atm-m3/mole
 Group Method: 7.92E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.892E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.25 (KowWin est)
 Log Kaw used: 0.415 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.835
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7161
 Biowin2 (Non-Linear Model) : 0.8880
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0531 (weeks )
 Biowin4 (Primary Survey Model) : 3.7524 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5600
 Biowin6 (MITI Non-Linear Model): 0.7247
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4220
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5520
 BioHC Half-Life (days) : 3.5643

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.8E+004 Pa (435 mm Hg)
 Log Koa (Koawin est ): 1.835
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.17E-011 
 Octanol/air (Koa) model: 1.68E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.87E-009 
 Mackay model : 4.14E-009 
 Octanol/air (Koa) model: 1.34E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 142.5978 E-12 cm3/molecule-sec
 Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.900 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
 Half-Life = 0.036 Days (at 7E11 mol/cm3)
 Half-Life = 51.570 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 3E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 89.71
 Log Koc: 1.953 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.036 (BCF = 10.86)
 log Kow used: 2.25 (estimated)

 Volatilization from Water:
 Henry LC: 0.00792 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 0.8897 hours (53.38 min)
 Half-Life from Model Lake : 77.88 hours (3.245 days)

 Removal In Wastewater Treatment:
 Total removal: 75.85 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 1.10 percent
 Total to Air: 74.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.789 0.582 1000 
 Water 74.6 360 1000 
 Soil 24.2 720 1000 
 Sediment 0.358 3.24e+003 0 
 Persistence Time: 84.1 hr




 

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