ChemSpider 2D Image | 4,4-dimethylcyclohexene | C8H14

4,4-dimethylcyclohexene

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID24634

More details:

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

14072-86-7 [RN]
4,4-Dimethyl-1-cyclohexene
4,4-Dimethylcyclohexen [German] [ACD/IUPAC Name]
4,4-dimethylcyclohexene [ACD/IUPAC Name]
4,4-Diméthylcyclohexène [French] [ACD/IUPAC Name]
Cyclohexene, 4,4-dimethyl- [ACD/Index Name]
"4,4-DIMETHYLCYCLOHEX-1-ENE"
"CYCLOHEXENE, 4,4-DIMETHYL-"
1-Cyclohexene, 4,4-dimethyl-
2160-94-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC134990 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 117.0±7.0 °C at 760 mmHg
Vapour Pressure: 21.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.1±0.8 kJ/mol
Flash Point: 2.7±10.3 °C
Index of Refraction: 1.443
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 236.42
ACD/KOC (pH 5.5): 1740.54
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 236.42
ACD/KOC (pH 7.4): 1740.54
Polar Surface Area: 0 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 138.2±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  21.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -74.4 deg C
    BP  (exp database):  117 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.85
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-001  atm-m3/mole
   Group Method:   1.23E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.833E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  0.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5112
   Biowin2 (Non-Linear Model)     :   0.4306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5243
   Biowin6 (MITI Non-Linear Model):   0.6338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1644
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2235
     BioHC Half-Life (days)     :  16.7319

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.67E+003 Pa (20 mm Hg)
  Log Koa (Koawin est  ): 3.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-009 
       Octanol/air (Koa) model:  3.47E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-008 
       Mackay model           :  9E-008 
       Octanol/air (Koa) model:  2.77E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4453 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.123 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 6.53E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.3
      Log Koc:  2.595 

 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 = 2.250 (BCF = 178)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.076  hours
    Half-Life from Model Lake :      99.77  hours   (4.157 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.05  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    13.07  percent
    Total to Air:               84.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.912           1.04         1000       
   Water     57.2            900          1000       
   Soil      32.9            1.8e+003     1000       
   Sediment  9.05            8.1e+003     0          
     Persistence Time: 137 hr

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