ChemSpider 2D Image | 1,2,4-TRIVINYLCYCLOHEXANE | C12H18


  • Molecular FormulaC12H18
  • Average mass162.271 Da
  • Monoisotopic mass162.140854 Da
  • ChemSpider ID87145

More details:

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

1,2,4-Trivinylcyclohexan [German] [ACD/IUPAC Name]
1,2,4-Trivinylcyclohexane [French] [ACD/IUPAC Name]
220-668-9 [EINECS]
Cyclohexane, 1,2,4-triethenyl- [ACD/Index Name]
Cyclohexane, 1,2,4-trivinyl-
2855-27-8 [RN]
Cyclohexane, 1,2, 4-trivinyl-

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

LS-181652 [DBID]
NSC78467 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 198.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.7±0.8 kJ/mol
Flash Point: 68.9±0.0 °C
Index of Refraction: 1.628
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1210.70
ACD/KOC (pH 5.5): 5603.22
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1210.70
ACD/KOC (pH 7.4): 5603.22
Polar Surface Area: 0 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 169.0±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.553  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3956
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.985E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  1.093  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8406  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3816
   Biowin6 (MITI Non-Linear Model):   0.1706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0673
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7780
     BioHC Half-Life (days)     :   5.9976

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  67.7 Pa (0.508 mm Hg)
  Log Koa (Koawin est  ): 4.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E-008 
       Octanol/air (Koa) model:  6.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-006 
       Mackay model           :  3.54E-006 
       Octanol/air (Koa) model:  4.9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9442 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.396 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.600000 E-17 cm3/molecule-sec
      Half-Life =     0.318 Days (at 7E11 mol/cm3)
      Half-Life =      7.640 Hrs
   Fraction sorbed to airborne particulates (phi): 2.57E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5177
      Log Koc:  3.714 

 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 = 3.529 (BCF = 3382)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.303 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.302  hours
    Half-Life from Model Lake :        121  hours   (5.043 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.29  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    57.30  percent
    Total to Air:               41.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.327           2.04         1000       
   Water     12              360          1000       
   Soil      50.3            720          1000       
   Sediment  37.4            3.24e+003    0          
     Persistence Time: 485 hr


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