1,3-Divinylbenzene C10H10 structure

C10H10 structure
Molecular Formula C10H10
Average mass 130.186 Da
Density 0.9±0.1 g/cm3
Boiling Point 211.3±10.0 °C at 760 mmHg
Flash Point 74.6±7.6 °C
Molar Refractivity 48.1±0.3 cm3
Polarizability 19.1±0.5 10-24cm3
Surface Tension 32.4±3.0 dyne/cm
Molar Volume 141.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1091.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Start T: 70 C; CAS no: 108576; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Toth, T., Use of capillary gas chromatography in collecting retention and chemical information for the analysis of complex petrochemical mixtures, J. Chromatogr., 279, 1983, 157-165.) NIST Spectra nist ri
      1092 (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: 108576; 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
      1108 (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: 108576; 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
      1084.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 25.5 m; Column type: Capillary; Start T: 65 C; CAS no: 108576; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Svob, V.; Deur-Siftar, D.; Cramers, C.A., Mechanisms of the thermal degradation of alkylbenzenes, J. Chromatogr., 91, 1974, 659-675.) NIST Spectra nist ri
      1085.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 25.5 m; Column type: Capillary; Start T: 65 C; CAS no: 108576; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Svob, V.; Deur-Siftar, D., Kovats Retention Indices in the Identification of Alkylbenzene Degradation Products, J. Chromatogr., 91, 1974, 677-689.) NIST Spectra nist ri
      1086 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 25.5 m; Column type: Capillary; Start T: 65 C; CAS no: 108576; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Svob, V.; Deur-Siftar, D., Kovats Retention Indices in the Identification of Alkylbenzene Degradation Products, J. Chromatogr., 91, 1974, 677-689.) NIST Spectra mainlib_291351, replib_2811, replib_157468, nist ri
      1541 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 108576; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Toth, T., Use of capillary gas chromatography in collecting retention and chemical information for the analysis of complex petrochemical mixtures, J. Chromatogr., 279, 1983, 157-165.) NIST Spectra nist ri
    • Retention Index (Lee):

      184.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 108576; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
      183.5 (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: 108576; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Lee 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
    • Retention Index (Normal Alkane):

      1091 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108576; Active phase: Polymethylsiloxane, (PMS-20000); Data type: Normal alkane RI; Authors: Cornwell, E.; Cordano, G., Nueva proposicion para predecir datos de retencion obtenidos mediante cromatografia de gases de hidrocarburos derivados de las naftas, Revista de la Sociedad Quimica de Mexico, 47(1), 2003, 38-43.) NIST Spectra nist ri
      1116 (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: 108576; 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
      1541 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 108576; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Cornwell, E.; Cordano, G., Nueva proposicion para predecir datos de retencion obtenidos mediante cromatografia de gases de hidrocarburos derivados de las naftas, Revista de la Sociedad Quimica de Mexico, 47(1), 2003, 38-43.) 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: 211.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.9±0.8 kJ/mol
Flash Point: 74.6±7.6 °C
Index of Refraction: 1.596
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 306.72
ACD/KOC (pH 5.5): 2097.09
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 306.72
ACD/KOC (pH 7.4): 2097.09
Polar Surface Area: 0 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 141.3±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) = 3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 187.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): -19.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.663 (Mean VP of Antoine & Grain methods)
 MP (exp database): -52.3 deg C
 BP (exp database): 121 @ 76 mm Hg deg C
 VP (exp database): 5.79E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 52.5
 log Kow used: 3.80 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17.926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.42E-003 atm-m3/mole
 Group Method: 1.47E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.163E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.80 (KowWin est)
 Log Kaw used: -1.236 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.036
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6856
 Biowin2 (Non-Linear Model) : 0.7613
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9115 (weeks )
 Biowin4 (Primary Survey Model) : 3.6599 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3948
 Biowin6 (MITI Non-Linear Model): 0.3587
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0132
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5340
 BioHC Half-Life (days) : 3.4194

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 77.2 Pa (0.579 mm Hg)
 Log Koa (Koawin est ): 5.036
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.89E-008 
 Octanol/air (Koa) model: 2.67E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.4E-006 
 Mackay model : 3.11E-006 
 Octanol/air (Koa) model: 2.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 54.3235 E-12 cm3/molecule-sec
 Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.363 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec
 Half-Life = 0.273 Days (at 7E11 mol/cm3)
 Half-Life = 6.549 Hrs
 Fraction sorbed to airborne particulates (phi): 2.26E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1620
 Log Koc: 3.210 

 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 = 2.224 (BCF = 167.4)
 log Kow used: 3.80 (estimated)

 Volatilization from Water:
 Henry LC: 0.00147 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.619 hours
 Half-Life from Model Lake : 113.3 hours (4.722 days)

 Removal In Wastewater Treatment:
 Total removal: 48.69 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 18.28 percent
 Total to Air: 30.23 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.497 2.75 1000 
 Water 17 360 1000 
 Soil 81.1 720 1000 
 Sediment 1.41 3.24e+003 0 
 Persistence Time: 387 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out