ChemSpider 2D Image | (1E,5E)-1,5-Cyclooctadiene | C8H12


  • Molecular FormulaC8H12
  • Average mass108.181 Da
  • Monoisotopic mass108.093903 Da
  • ChemSpider ID19971660
  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,5E)-1,5-Cyclooctadien [German] [ACD/IUPAC Name]
(1E,5E)-1,5-Cyclooctadiene [ACD/IUPAC Name]
(1E,5E)-1,5-Cyclooctadiène [French] [ACD/IUPAC Name]
1,5-Cyclooctadiene, (1E,5E)- [ACD/Index Name]
1,5-Cyclooctadiene, (E,E)-

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

Density: 0.8±0.1 g/cm3
Boiling Point: 153.5±15.0 °C at 760 mmHg
Vapour Pressure: 4.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.4±0.8 kJ/mol
Flash Point: 31.7±0.0 °C
Index of Refraction: 1.474
Molar Refractivity: 36.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.66
ACD/KOC (pH 5.5): 1715.39
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.66
ACD/KOC (pH 7.4): 1715.39
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 128.5±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) =  3.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -56.4 deg C
    BP  (exp database):  150.8 deg C
    VP  (exp database):  4.95E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  64.11
       log Kow used: 3.16 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  317.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-001  atm-m3/mole
   Group Method:   2.68E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (exp database)
  Log Kaw used:  0.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.286
      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)    :   0.4940
   Biowin6 (MITI Non-Linear Model):   0.6136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0619
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8183
     BioHC Half-Life (days)     :   6.5809

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  660 Pa (4.95 mm Hg)
  Log Koa (Koawin est  ): 2.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-009 
       Octanol/air (Koa) model:  4.74E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-007 
       Mackay model           :  3.64E-007 
       Octanol/air (Koa) model:  3.79E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3953 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 2.64E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.9
      Log Koc:  2.750 

 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 = 1.733 (BCF = 54.1)
       log Kow used: 3.16 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0268 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.084  hours
    Half-Life from Model Lake :      99.04  hours   (4.127 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     3.81  percent
    Total to Air:               87.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.565           0.523        1000       
   Water     59.7            360          1000       
   Soil      38.4            720          1000       
   Sediment  1.35            3.24e+003    0          
     Persistence Time: 103 hr


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