ChemSpider 2D Image | MFCD11502385 | C12H20

MFCD11502385

  • Molecular FormulaC12H20
  • Average mass164.287 Da
  • Monoisotopic mass164.156494 Da
  • ChemSpider ID8210512

More details:

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

4-(2-Methyl-2-propanyl)-1-vinylcyclohexen [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-1-vinylcyclohexene [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-1-vinylcyclohexène [French] [ACD/IUPAC Name]
4-TERT-BUTYL-1-VINYL-1-CYCLOHEXENE
Cyclohexene, 4-(1,1-dimethylethyl)-1-ethenyl- [ACD/Index Name]
MFCD11502385
1-vinyl-4-t-butyl-1-cyclohexene
33800-81-6 [RN]
4-(tert-butyl)-1-vinyl-1-cyclohexene
Cyclohexene,4-(1,1-dimethylethyl)-1-ethenyl-

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 213.1±7.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 43.1±0.8 kJ/mol
    Flash Point: 70.7±13.0 °C
    Index of Refraction: 1.521
    Molar Refractivity: 56.2±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2621.65
    ACD/KOC (pH 5.5): 9741.18
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2621.65
    ACD/KOC (pH 7.4): 9741.18
    Polar Surface Area: 0 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 34.6±3.0 dyne/cm
    Molar Volume: 184.8±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.685  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2884
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-001  atm-m3/mole
   Group Method:   1.14E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.134E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  1.276  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4854
   Biowin2 (Non-Linear Model)     :   0.2597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3886
   Biowin6 (MITI Non-Linear Model):   0.2562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3515
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1406
     BioHC Half-Life (days)     :  13.8231

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  83.6 Pa (0.627 mm Hg)
  Log Koa (Koawin est  ): 4.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-008 
       Octanol/air (Koa) model:  5.68E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-006 
       Mackay model           :  2.87E-006 
       Octanol/air (Koa) model:  4.54E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.8226 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.000000 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.528 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3695
      Log Koc:  3.568 

 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 = 3.645 (BCF = 4412)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.114 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.315  hours
    Half-Life from Model Lake :      121.8  hours   (5.076 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.10  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    62.68  percent
    Total to Air:               35.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0466          0.808        1000       
   Water     5.39            900          1000       
   Soil      50              1.8e+003     1000       
   Sediment  44.6            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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