ChemSpider 2D Image | Bicyclo[4.2.0]octa-1(6),3-diene | C8H10

Bicyclo[4.2.0]octa-1(6),3-diene

  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID2033978

More details:

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

Bicyclo[4.2.0]octa-1(6),3-dien [German] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1(6),3-diene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1(6),3-diène [French] [ACD/IUPAC Name]
38325-66-5 [RN]
AC1MBM4Z
AGN-PC-0KKJ0X
AKOS004907665
bicyclo[4.2.0]octa-1(6),3-dien
bicyclo[4.2.0]octa-1(6),3-diene (en)
MFCD01845987

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 162.8±15.0 °C at 760 mmHg
    Vapour Pressure: 2.8±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 38.3±0.8 kJ/mol
    Flash Point: 28.1±15.2 °C
    Index of Refraction: 1.540
    Molar Refractivity: 34.4±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.49
    ACD/KOC (pH 5.5): 543.37
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.49
    ACD/KOC (pH 7.4): 543.37
    Polar Surface Area: 0 Å2
    Polarizability: 13.6±0.5 10-24cm3
    Surface Tension: 31.4±5.0 dyne/cm
    Molar Volume: 109.5±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  65.89
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 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)    :   0.4876
   Biowin6 (MITI Non-Linear Model):   0.6139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2090
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4132
     BioHC Half-Life (days)     :  25.8969

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  719 Pa (5.39 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-009 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-007 
       Mackay model           :  3.34E-007 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.4889 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.158 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 2.42E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  540.1
      Log Koc:  2.732 

 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 = 1.728 (BCF = 53.5)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.0124 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:        1.1  hours
    Half-Life from Model Lake :       98.4  hours   (4.1 days)

 Removal In Wastewater Treatment:
    Total removal:              83.40  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     4.05  percent
    Total to Air:               79.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.8             1.04         1000       
   Water     45              360          1000       
   Soil      53.2            720          1000       
   Sediment  0.998           3.24e+003    0          
     Persistence Time: 138 hr

    Click to predict properties on the Chemicalize site


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