ChemSpider 2D Image | (4R)-4-Vinylcyclohexene | C8H12

(4R)-4-Vinylcyclohexene

  • Molecular FormulaC8H12
  • Average mass108.181 Da
  • Monoisotopic mass108.093903 Da
  • ChemSpider ID9312229
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4R)-4-Vinylcyclohexen [German] [ACD/IUPAC Name]
(4R)-4-Vinylcyclohexene [ACD/IUPAC Name]
(4R)-4-Vinylcyclohexène [French] [ACD/IUPAC Name]
Cyclohexene, 4-ethenyl-, (4R)- [ACD/Index Name]
(4R)-4-ethenylcyclohexene
100-40-3 [RN]
202-848-9 [EINECS]
4-Vinyl-1-cyclohexene
UNII-212JQJ15PS

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 128.9±20.0 °C at 760 mmHg
Vapour Pressure: 12.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.1±0.8 kJ/mol
Flash Point: 20.0±0.0 °C
Index of Refraction: 1.544
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 204.53
ACD/KOC (pH 5.5): 1569.10
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 204.53
ACD/KOC (pH 7.4): 1569.10
Polar Surface Area: 0 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 120.6±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) =  3.73
    Log Kow (Exper. database match) =  3.93
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -108.9 deg C
    BP  (exp database):  128 deg C
    VP  (exp database):  1.57E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.1
       log Kow used: 3.93 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.76 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-001  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.48E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (exp database)
  Log Kaw used:  0.263  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6960
   Biowin2 (Non-Linear Model)     :   0.8134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9601  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4929
   Biowin6 (MITI Non-Linear Model):   0.5313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1479
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7501
     BioHC Half-Life (days)     :   5.6246

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.09E+003 Pa (15.7 mm Hg)
  Log Koa (Koawin est  ): 3.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-009 
       Octanol/air (Koa) model:  1.14E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-008 
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  9.12E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.3457 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.437 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.200001 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.297 Hrs
   Fraction sorbed to airborne particulates (phi): 8.32E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 2.326 (BCF = 211.9)
       log Kow used: 3.93 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0448 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.075  hours
    Half-Life from Model Lake :      98.94  hours   (4.122 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.23  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    16.00  percent
    Total to Air:               79.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.519           0.894        1000       
   Water     35              360          1000       
   Soil      60.6            720          1000       
   Sediment  3.83            3.24e+003    0          
     Persistence Time: 176 hr




                    

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