ChemSpider 2D Image | 2-Vinyltoluene | C9H10

2-Vinyltoluene

  • Molecular FormulaC9H10
  • Average mass118.176 Da
  • Monoisotopic mass118.078247 Da
  • ChemSpider ID11410

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Ethenyl-2-methylbenzene
1-Methyl-2-vinylbenzene [ACD/IUPAC Name]
1-Methyl-2-vinyl-benzene
1-Méthyl-2-vinylbenzène [French] [ACD/IUPAC Name]
1-Methyl-2-vinylbenzol [German] [ACD/IUPAC Name]
210-256-7 [EINECS]
2-methyl styrene
2-Methylstyrene
2-Vinyltoluene
611-15-4 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

556UO5CL44 [DBID]
182273_ALDRICH [DBID]
69180_FLUKA [DBID]
69200_FLUKA [DBID]
BRN 1209317 [DBID]
BRN 1901764 [DBID]
CCRIS 3488 [DBID]
HSDB 6503 [DBID]
M80806_ALDRICH [DBID]
UNII:556UO5CL44 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20-51/53 Alfa Aesar A12676
      24-61 Alfa Aesar A12676
      3 Alfa Aesar A12676
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A12676
      H226-H332-H411 Alfa Aesar A12676
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar A12676
      Warning Alfa Aesar A12676
  • Gas Chromatography
    • Retention Index (Kovats):

      996 (estimated with error: 55) NIST Spectra mainlib_118193, replib_2022, replib_155936
      955 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 0 C; CAS no: 611154; Active phase: OV-101; Data type: Kovats RI; Authors: Skrbic, B.D.; Vojinovic-Miloradov, M.B., A contribution to the qualitative GC analysis of some non-chlorinated xenobiotic chemicals in waste waters, Water Sci. Technol., 30(3), 1994, 91-93.) NIST Spectra nist ri
      977.5 (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: 611154; 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
      1000 (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: 611154; 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
      982 (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: 611154; 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
      1000.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 611154; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 208, 1981, 9-16.) NIST Spectra nist ri
      987.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 611154; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 208, 1981, 9-16.) NIST Spectra nist ri
      993.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 611154; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 208, 1981, 9-16.) NIST Spectra nist ri
      990.6 (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: 611154; 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
      975 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 96 C; CAS no: 611154; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Kugucheva, E.E.; Mashinsky, V.I., Retention Indices of Aromatic Hydrocarbons on Capillary Columns with Squalan and Polyphenyl Ether, Zh. Anal. Khim. (Rus), 38(11), 1983, 2023-2026.) NIST Spectra nist ri
      978 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 106 C; CAS no: 611154; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Kugucheva, E.E.; Mashinsky, V.I., Retention Indices of Aromatic Hydrocarbons on Capillary Columns with Squalan and Polyphenyl Ether, Zh. Anal. Khim. (Rus), 38(11), 1983, 2023-2026.) NIST Spectra nist ri
      972.1 (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: 86 C; CAS no: 611154; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Macak, J.; Nabivach, V.; Buryan, P.; Sindler, S., Dependence of retention indices of alkylbenzenes on their molecular structure, J. Chromatogr., 234, 1982, 285-302.) NIST Spectra nist ri
      974.2 (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: 96 C; CAS no: 611154; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Macak, J.; Nabivach, V.; Buryan, P.; Sindler, S., Dependence of retention indices of alkylbenzenes on their molecular structure, J. Chromatogr., 234, 1982, 285-302.) NIST Spectra nist ri
      981 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 611154; Active phase: Squalane; Carrier gas: He; Substrate: Chromaton N-AW-HMDS; Data type: Kovats RI; Authors: Nabivach, V.M.; Kirilenko, A.V., Relationship between the gas chromatographic behaviour and the molecular structure of hydrocarbon samples and various stationary phases. Part II. Correlation between the retention index, physicochemical properties and molecular structure, Chromatographia, 13(2), 1980, 93-100.) NIST Spectra nist ri
      1342.2 (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: 611154; 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):

      155.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 611154; 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
      161.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 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: 611154; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri
      163.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 611154; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
      147.84 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 8 0C/min -> 120 0C (3 min) ^ 10 0C/min -> 230 0C; CAS no: 611154; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Cheng, D.-X.; Liu, B.-X.; Sun, Y.-A.; Xie, B.; Zhang, H.-L., rapid analysis of pyrolysis products of cholesterol by GC-MS assited with boiling point - Lee retention index, journal of Instrumental Analysis - Fenxi ceshi xuebao, 24(6), 2005, 85-88.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      978 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 611154; 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
      1026.5 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 611154; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      981 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 160 C; CAS no: 611154; Active phase: OV-1; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 2. Fraction boiling at 160-180 0C, Proc. Estonian Acad. Sci. Chem., 48(3), 1999, 136-140.) NIST Spectra nist ri
      976 (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: 1 K/min; Start T: 30 C; End T: 100 C; Start time: 6 min; CAS no: 611154; Active phase: OV-101; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C, Proc. Estonian Acad. Sci. Chem., 48(1), 1999, 30-39.) NIST Spectra nist ri
      985 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 611154; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic Compounds, Z. Anal. Chem., 50(10), 1995, 1048-1056, In original 1048-1056.) NIST Spectra nist ri
      1016 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 170 C; Start time: 3 min; CAS no: 611154; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Heydanek, M.G.; McGorrin, R.J., Gas chromatography-mass spectroscopy investigations on the flavor chemistry of oat groats, J. Agric. Food Chem., 29, 1981, 950-954.) NIST Spectra nist ri
      1342 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 611154; 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
      1327 (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: 2 min; CAS no: 611154; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 48, 2000, 3463-3469.) 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: 169.8±0.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 39.0±0.8 kJ/mol
Flash Point: 44.6±7.6 °C
Index of Refraction: 1.551
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.43
ACD/KOC (pH 5.5): 1818.99
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 251.43
ACD/KOC (pH 7.4): 1818.99
Polar Surface Area: 0 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 131.7±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -68.5 deg C
    BP  (exp database):  169.8 deg C
    VP  (exp database):  1.85E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  117.1
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-003  atm-m3/mole
   Group Method:   3.01E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.098E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -0.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7460
   Biowin2 (Non-Linear Model)     :   0.8708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8632  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4535
   Biowin6 (MITI Non-Linear Model):   0.4968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1380
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5907
     BioHC Half-Life (days)     :   3.8971

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  247 Pa (1.85 mm Hg)
  Log Koa (Koawin est  ): 4.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-008 
       Octanol/air (Koa) model:  5.42E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.39E-007 
       Mackay model           :  9.73E-007 
       Octanol/air (Koa) model:  4.34E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2216 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.111 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 7.06E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  856.1
      Log Koc:  2.933 

 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 = 1.951 (BCF = 89.24)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.00301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.321  hours
    Half-Life from Model Lake :      105.6  hours   (4.398 days)

 Removal In Wastewater Treatment:
    Total removal:              58.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     8.66  percent
    Total to Air:               49.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            5.05         1000       
   Water     21              360          1000       
   Soil      76.9            720          1000       
   Sediment  0.824           3.24e+003    0          
     Persistence Time: 305 hr




                    

Click to predict properties on the Chemicalize site






Advertisement