ChemSpider 2D Image | 1,3,3-Trimethyl-2-vinylcyclohexene | C11H18

1,3,3-Trimethyl-2-vinylcyclohexene

  • Molecular FormulaC11H18
  • Average mass150.261 Da
  • Monoisotopic mass150.140854 Da
  • ChemSpider ID508454

More details:

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

1,3,3-Trimethyl-2-vinyl-1-cyclohexene
1,3,3-Trimethyl-2-vinylcyclohexen [German] [ACD/IUPAC Name]
1,3,3-Trimethyl-2-vinylcyclohexene [ACD/IUPAC Name]
1,3,3-Triméthyl-2-vinylcyclohexène [French] [ACD/IUPAC Name]
2-ethenyl-1,3,3-trimethylcyclohexene
Cyclohexene, 2-ethenyl-1,3,3-trimethyl- [ACD/Index Name]
5293-90-3 [RN]
cyclohexene, 1,3,3-trimethyl-2-vinyl-
CYCLOHEXENE,2-VINYL-1,3,3-TRIMETHYL-
MFCD22413998

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

ghl.PDMitscherleg0.696 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 189.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.8±0.8 kJ/mol
Flash Point: 55.5±13.0 °C
Index of Refraction: 1.507
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1622.02
ACD/KOC (pH 5.5): 6908.06
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1622.02
ACD/KOC (pH 7.4): 6908.06
Polar Surface Area: 0 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 175.0±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6791
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.581E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  1.225  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4921
   Biowin2 (Non-Linear Model)     :   0.2998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6550  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4117
   Biowin6 (MITI Non-Linear Model):   0.3636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3175
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1200
     BioHC Half-Life (days)     :  13.1834

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  151 Pa (1.13 mm Hg)
  Log Koa (Koawin est  ): 4.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-008 
       Octanol/air (Koa) model:  2.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-007 
       Mackay model           :  1.59E-006 
       Octanol/air (Koa) model:  2.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.4455 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 1.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2103
      Log Koc:  3.323 

 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 = 3.366 (BCF = 2325)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.411 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.253  hours
    Half-Life from Model Lake :      116.5  hours   (4.852 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.54  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    53.85  percent
    Total to Air:               45.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0809          0.5          1000       
   Water     11.6            900          1000       
   Soil      40.3            1.8e+003     1000       
   Sediment  48              8.1e+003     0          
     Persistence Time: 648 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6791
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.581E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  1.225  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4921
   Biowin2 (Non-Linear Model)     :   0.2998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6550  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4117
   Biowin6 (MITI Non-Linear Model):   0.3636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3175
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1200
     BioHC Half-Life (days)     :  13.1834

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  151 Pa (1.13 mm Hg)
  Log Koa (Koawin est  ): 4.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-008 
       Octanol/air (Koa) model:  2.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-007 
       Mackay model           :  1.59E-006 
       Octanol/air (Koa) model:  2.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.4455 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 1.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2103
      Log Koc:  3.323 

 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 = 3.366 (BCF = 2325)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.411 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.253  hours
    Half-Life from Model Lake :      116.5  hours   (4.852 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.54  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    53.85  percent
    Total to Air:               45.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0809          0.5          1000       
   Water     11.6            900          1000       
   Soil      40.3            1.8e+003     1000       
   Sediment  48              8.1e+003     0          
     Persistence Time: 648 hr

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