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ChemSpider 2D Image | Bicyclo[2.2.2]octene | C8H12

Bicyclo[2.2.2]octene

  • Molecular FormulaC8H12
  • Average mass108.181 Da
  • Monoisotopic mass108.093903 Da
  • ChemSpider ID10669974

More details:

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

Bicyclo[2.2.2]oct-1-en [German] [ACD/IUPAC Name]
Bicyclo[2.2.2]oct-1-ene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[2.2.2]oct-1-ène [French] [ACD/IUPAC Name]
Bicyclo[2.2.2]octene
3618-06-2 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 156.1±7.0 °C at 760 mmHg
Vapour Pressure: 3.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.7±0.8 kJ/mol
Flash Point: 26.2±13.0 °C
Index of Refraction: 1.505
Molar Refractivity: 34.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.77
ACD/KOC (pH 5.5): 1396.34
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.77
ACD/KOC (pH 7.4): 1396.34
Polar Surface Area: 0 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 29.8±5.0 dyne/cm
Molar Volume: 116.9±5.0 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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  34.78
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-002  atm-m3/mole
   Group Method:   1.77E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.327E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  0.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.075
      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)    :   0.5076
   Biowin6 (MITI Non-Linear Model):   0.6187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2019
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5359
     BioHC Half-Life (days)     :  34.3456

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1E+003 Pa (7.51 mm Hg)
  Log Koa (Koawin est  ): 3.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-009 
       Octanol/air (Koa) model:  2.92E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-007 
       Mackay model           :  2.4E-007 
       Octanol/air (Koa) model:  2.33E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.7826 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.326 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.74E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  529.1
      Log Koc:  2.724 

 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 = 1.973 (BCF = 93.9)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.0607 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.071  hours
    Half-Life from Model Lake :       98.9  hours   (4.121 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.11  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     6.73  percent
    Total to Air:               89.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.575           0.515        1000       
   Water     61.1            360          1000       
   Soil      35.7            720          1000       
   Sediment  2.55            3.24e+003    0          
     Persistence Time: 101 hr

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