ChemSpider 2D Image | Bicyclo[3.2.0]hepta-2,6-diene | C7H8

Bicyclo[3.2.0]hepta-2,6-diene

  • Molecular FormulaC7H8
  • Average mass92.138 Da
  • Monoisotopic mass92.062599 Da
  • ChemSpider ID121253

More details:






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

Bicyclo[3.2.0]hepta-2,6-dien [German] [ACD/IUPAC Name]
Bicyclo[3.2.0]hepta-2,6-diene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[3.2.0]hepta-2,6-diène [French] [ACD/IUPAC Name]
2422-86-8 [RN]
Bicyclo(3.2.0)hepta-2,6-diene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 127.5±20.0 °C at 760 mmHg
Vapour Pressure: 13.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.0±0.8 kJ/mol
Flash Point: 9.1±17.1 °C
Index of Refraction: 1.557
Molar Refractivity: 29.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.19
ACD/KOC (pH 5.5): 472.08
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.19
ACD/KOC (pH 7.4): 472.08
Polar Surface Area: 0 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 91.8±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  393
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  233.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.867E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  0.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5074
   Biowin6 (MITI Non-Linear Model):   0.4893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5009
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1881
     BioHC Half-Life (days)     :  15.4203

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.2E+003 Pa (24 mm Hg)
  Log Koa (Koawin est  ): 1.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-010 
       Octanol/air (Koa) model:  1.93E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-008 
       Mackay model           :  7.5E-008 
       Octanol/air (Koa) model:  1.55E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.4888 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 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): 5.44E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  292.9
      Log Koc:  2.467 

 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 = 1.066 (BCF = 11.63)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.0606 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9888  hours   (59.33 min)
    Half-Life from Model Lake :      91.27  hours   (3.803 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.93  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.78  percent
    Total to Air:               95.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.93            0.526        1000       
   Water     93.1            360          1000       
   Soil      5.47            720          1000       
   Sediment  0.472           3.24e+003    0          
     Persistence Time: 66.2 hr




                    

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