ChemSpider 2D Image | Bicyclo(2.2.2)octa-2,5-diene | C8H10

Bicyclo(2.2.2)octa-2,5-diene

  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID120099

More details:

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

Bicyclo(2.2.2)octa-2,5-diene
Bicyclo[2.2.2]octa-2,5-dien [German] [ACD/IUPAC Name]
Bicyclo[2.2.2]octa-2,5-diene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[2.2.2]octa-2,5-diène [French] [ACD/IUPAC Name]
500-23-2 [RN]

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

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      817 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 500232; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Non-Traditional Criteria for Gas-Chromatographic and Chromato-Mass-Spectrometric Identification of Organic Compounds, Zh. Anal. Khim., 53(8), 1998, 828-835, In original 828-835.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 142.4±15.0 °C at 760 mmHg
Vapour Pressure: 7.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.4±0.8 kJ/mol
Flash Point: 18.0±15.7 °C
Index of Refraction: 1.536
Molar Refractivity: 34.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.99
ACD/KOC (pH 5.5): 452.43
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.99
ACD/KOC (pH 7.4): 452.43
Polar Surface Area: 0 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 109.5±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  69.54
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.754E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  0.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4854
   Biowin6 (MITI Non-Linear Model):   0.4474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3809
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2769
     BioHC Half-Life (days)     :  18.9175

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.08E+003 Pa (8.07 mm Hg)
  Log Koa (Koawin est  ): 2.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-009 
       Octanol/air (Koa) model:  1.01E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-007 
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  8.06E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.3985 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 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): 1.62E-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 = 1.707 (BCF = 50.96)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.0805 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.059  hours
    Half-Life from Model Lake :      97.95  hours   (4.081 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.95  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.38  percent
    Total to Air:               93.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.777           0.52         1000       
   Water     79.6            360          1000       
   Soil      17.9            720          1000       
   Sediment  1.7             3.24e+003    0          
     Persistence Time: 77.3 hr

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