ChemSpider 2D Image | 1,3-Diisopropenyl-6-methylcyclohexene | C13H20

1,3-Diisopropenyl-6-methylcyclohexene

  • Molecular FormulaC13H20
  • Average mass176.298 Da
  • Monoisotopic mass176.156494 Da
  • ChemSpider ID501658

More details:

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

1,3-Diisopropenyl-6-methylcyclohexen [German] [ACD/IUPAC Name]
1,3-Diisopropenyl-6-methylcyclohexene [ACD/IUPAC Name]
1,3-Diisopropényl-6-méthylcyclohexène [French] [ACD/IUPAC Name]
Cyclohexene, 1,3-diisopropenyl-6-methyl-
Cyclohexene, 6-methyl-1,3-bis(1-methylethenyl)- [ACD/Index Name]
1,3-Diisopropenyl-6-methyl-1-cyclohexene

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

Density: 0.8±0.1 g/cm3
Boiling Point: 238.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.6±0.8 kJ/mol
Flash Point: 85.3±16.6 °C
Index of Refraction: 1.474
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3262.67
ACD/KOC (pH 5.5): 11392.28
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3262.67
ACD/KOC (pH 7.4): 11392.28
Polar Surface Area: 0 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 208.8±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.245  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.09379
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.060E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  1.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6636
   Biowin2 (Non-Linear Model)     :   0.6237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8096  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2842
   Biowin6 (MITI Non-Linear Model):   0.1044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0686
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3979
     BioHC Half-Life (days)     :   2.4998

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  30.4 Pa (0.228 mm Hg)
  Log Koa (Koawin est  ): 4.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-008 
       Octanol/air (Koa) model:  1.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-006 
       Mackay model           :  7.89E-006 
       Octanol/air (Koa) model:  1.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.4378 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   101.199997 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.307 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6673
      Log Koc:  3.824 

 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 = 4.033 (BCF = 1.08e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.637 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.356  hours
    Half-Life from Model Lake :      126.1  hours   (5.255 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.20  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    62.48  percent
    Total to Air:               36.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0174          0.215        1000       
   Water     6.54            360          1000       
   Soil      35.7            720          1000       
   Sediment  57.7            3.24e+003    0          
     Persistence Time: 812 hr

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