ChemSpider 2D Image | Isopropenyl toluene | C10H12

Isopropenyl toluene

  • Molecular FormulaC10H12
  • Average mass132.202 Da
  • Monoisotopic mass132.093903 Da
  • ChemSpider ID17647

More details:

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

(2-Methyl-2-propen-1-yl)benzene [ACD/IUPAC Name]
(2-Méthyl-2-propén-1-yl)benzène [French] [ACD/IUPAC Name]
(2-Methyl-2-propen-1-yl)benzol [German] [ACD/IUPAC Name]
(2-METHYL-2-PROPENYL)BENZENE
(2-Methylallyl)benzene
(2-Methylprop-2-en-1-yl)benzene
2-methyl-prop-2-enyl-benzene
3290-53-7 [RN]
Benzene, (2-methyl-2-propen-1-yl)- [ACD/Index Name]
Benzene, (2-methyl-2-propenyl)-
More...

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

  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20370
  • Gas Chromatography

    • Retention Index (Kovats):

      1059 (estimated with error: 55) NIST Spectra mainlib_2977, replib_113536, replib_20847
      1014 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 3290537; Active phase: OV-101; Data type: Kovats RI; Authors: Engewald, W.; Topalova, I.; Petsev, N.; Dimitrov, Chr., Structure-Retention Correlations of Hydrocarbons in GLC and GSC. Alkenylbenzenes, Chromatographia, 23(8), 1987, 561-565.) NIST Spectra nist ri
      1022.4 (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: 3290537; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 179.6±10.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.9±0.8 kJ/mol
Flash Point: 53.7±7.6 °C
Index of Refraction: 1.506
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 204.80
ACD/KOC (pH 5.5): 1570.60
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 204.80
ACD/KOC (pH 7.4): 1570.60
Polar Surface Area: 0 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 150.2±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.809  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  39.42
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.570E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -0.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8542  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3170
   Biowin6 (MITI Non-Linear Model):   0.3233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2287
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6830
     BioHC Half-Life (days)     :   4.8193

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  98 Pa (0.735 mm Hg)
  Log Koa (Koawin est  ): 4.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-008 
       Octanol/air (Koa) model:  4.19E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-006 
       Mackay model           :  2.45E-006 
       Octanol/air (Koa) model:  3.35E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3151 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.239 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.78E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1476
      Log Koc:  3.169 

 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 = 2.329 (BCF = 213.2)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.0122 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.228  hours
    Half-Life from Model Lake :      109.8  hours   (4.576 days)

 Removal In Wastewater Treatment:
    Total removal:              85.17  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    17.55  percent
    Total to Air:               67.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             3.75         1000       
   Water     21.7            360          1000       
   Soil      74.9            720          1000       
   Sediment  2.37            3.24e+003    0          
     Persistence Time: 286 hr

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