1-Chloro-2-methylpropane C4H9Cl structure

C4H9Cl structure
Molecular Formula C4H9Cl
Average mass 92.567 Da
Density 0.9±0.1 g/cm3
Boiling Point 69.2±8.0 °C at 760 mmHg
Flash Point 21.1±0.0 °C
Molar Refractivity 25.4±0.3 cm3
Polarizability 10.1±0.5 10-24cm3
Surface Tension 20.8±3.0 dyne/cm
Molar Volume 106.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      580 (estimated with error: 72) NIST Spectra mainlib_228830, replib_58837, replib_158314
      595 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 80 C; CAS no: 513360; Active phase: Squalane; Carrier gas: N2; Substrate: Chezasorb AW-HMDS; Data type: Kovats RI; Authors: Pacakova, V.; Vojtechova, H.; Coufal, P., Reaction gas chromatography: study of the photodecomposition of halogenated hydrocarbons, Chromatographia, 25(7), 1988, 621-626.) NIST Spectra nist ri
      596 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 110 C; CAS no: 513360; Active phase: Squalane; Carrier gas: N2; Substrate: Chromosorb W (60-80 mesh); Data type: Kovats RI; Authors: Engewald, V.W.; Mai, H.; Muhlstadt, M., Gaschromatographische Charakterisierung von Chlorierungs-produkten des Isobutens, J. Prakt. Chem., 318(4), 1976, 565-574.) NIST Spectra nist ri
      588 (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: 513360; 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
      592 (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: 513360; 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
      594 (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: 513360; 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
      597 (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: 513360; 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
      603 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 513360; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri
      619 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 513360; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      604 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 513360; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Interpretation of Gas Chromatographic Retention Indices in estimation of Structures of Isomeric Products of Radical Chlorinating of Alkyl Arenes, Zh. Org. Khim., 37(2), 2001, 283-293, In original 283-293., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 513360; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 54(12), 1999, 1272-1279, In original 1272-1279., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 513360; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 513360; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Criteria for Evaluation of Elution Order of Isomeric Organic Compounds, Zh. Phys. Khim. (Rus.), 77(1), 2003, 92-98, In original 92-98.) NIST Spectra nist ri
      605 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 513360; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      607.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 513360; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      623 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 513360; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri
    • Retention Index (Linear):

      602 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 513360; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) 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: 69.2±8.0 °C at 760 mmHg
Vapour Pressure: 146.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.2±0.0 kJ/mol
Flash Point: 21.1±0.0 °C
Index of Refraction: 1.393
Molar Refractivity: 25.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.55
ACD/KOC (pH 5.5): 475.23
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.55
ACD/KOC (pH 7.4): 475.23
Polar Surface Area: 0 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 20.8±3.0 dyne/cm
Molar Volume: 106.3±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) = 2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 73.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): -97.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 140 (Mean VP of Antoine & Grain methods)
 MP (exp database): -130.3 deg C
 BP (exp database): 68.5 deg C
 VP (exp database): 1.50E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 923.1
 log Kow used: 2.49 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 926 mg/L (13 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1661.1 mg/L
 Wat Sol (Exper. database match) = 926.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.92E-002 atm-m3/mole
 Group Method: 2.18E-002 atm-m3/mole
 Exper Database: 1.97E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.847E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.49 (KowWin est)
 Log Kaw used: -0.094 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.584
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5921
 Biowin2 (Non-Linear Model) : 0.4604
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8214 (weeks )
 Biowin4 (Primary Survey Model) : 3.6136 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4374
 Biowin6 (MITI Non-Linear Model): 0.3972
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5224
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2E+004 Pa (150 mm Hg)
 Log Koa (Koawin est ): 2.584
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.5E-010 
 Octanol/air (Koa) model: 9.42E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.42E-009 
 Mackay model : 1.2E-008 
 Octanol/air (Koa) model: 7.54E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.4695 E-12 cm3/molecule-sec
 Half-Life = 7.279 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 87.343 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.71E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 67.7
 Log Koc: 1.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 8.321E-015 L/mol-sec
 Kb Half-Life at pH 8: 2.640E+012 years 
 Kb Half-Life at pH 7: 2.640E+013 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.214 (BCF = 16.39)
 log Kow used: 2.49 (estimated)

 Volatilization from Water:
 Henry LC: 0.0197 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.01 hours
 Half-Life from Model Lake : 91.7 hours (3.821 days)

 Removal In Wastewater Treatment:
 Total removal: 88.54 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.20 percent
 Total to Air: 87.31 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 43 175 1000 
 Water 46.3 360 1000 
 Soil 10.4 720 1000 
 Sediment 0.317 3.24e+003 0 
 Persistence Time: 134 hr




 

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