ChemSpider 2D Image | 3-[(1E)-1-Hexen-1-yl]cyclohexene | C12H20

3-[(1E)-1-Hexen-1-yl]cyclohexene

  • Molecular FormulaC12H20
  • Average mass164.287 Da
  • Monoisotopic mass164.156494 Da
  • ChemSpider ID4513485

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(1E)-1-Hexen-1-yl]cyclohexen [German] [ACD/IUPAC Name]
3-[(1E)-1-Hexen-1-yl]cyclohexene [ACD/IUPAC Name]
3-[(1E)-1-Hexén-1-yl]cyclohexène [French] [ACD/IUPAC Name]
3-[(1E)-1-Hexenyl]-1-cyclohexene
Cyclohexene, 3- (1-hexenyl)-, (E)-
Cyclohexene, 3-(1-hexenyl)-, (E)-
Cyclohexene, 3-[(1E)-1-hexen-1-yl]- [ACD/Index Name]
3-[(1E)-Hex-1-en-1-yl]cyclohex-1-ene
3-[(E)-hex-1-enyl]cyclohexene
55976-11-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC244874 [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: 217.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.5±0.8 kJ/mol
Flash Point: 72.7±16.6 °C
Index of Refraction: 1.527
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3001.00
ACD/KOC (pH 5.5): 10730.56
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3001.00
ACD/KOC (pH 7.4): 10730.56
Polar Surface Area: 0 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 185.2±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.172  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3021
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  1.365  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7778
   Biowin2 (Non-Linear Model)     :   0.9255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1344  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8798  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4684
   Biowin6 (MITI Non-Linear Model):   0.4464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0979
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8591
     BioHC Half-Life (days)     :   7.2286

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  21.6 Pa (0.162 mm Hg)
  Log Koa (Koawin est  ): 4.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-007 
       Octanol/air (Koa) model:  4.42E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-006 
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  3.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.0391 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 130.6391 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.043 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.982 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    33.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.833 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5992
      Log Koc:  3.778 

 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 = 3.626 (BCF = 4231)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.567 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.309  hours
    Half-Life from Model Lake :      121.8  hours   (5.073 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.56  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    57.86  percent
    Total to Air:               41.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0962          0.596        1000       
   Water     11.4            360          1000       
   Soil      43.4            720          1000       
   Sediment  45.1            3.24e+003    0          
     Persistence Time: 504 hr

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