ChemSpider 2D Image | Bicyclo[4.1.0]hepta-2,4,6-triene | C7H6

Bicyclo[4.1.0]hepta-2,4,6-triene

  • Molecular FormulaC7H6
  • Average mass90.122 Da
  • Monoisotopic mass90.046951 Da
  • ChemSpider ID11583891

More details:

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

Bicyclo[4.1.0]hepta-2,4,6-trien [German] [ACD/IUPAC Name]
Bicyclo[4.1.0]hepta-2,4,6-triene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[4.1.0]hepta-2,4,6-triène [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 174.6±7.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.4±0.8 kJ/mol
Flash Point: 28.0±13.0 °C
Index of Refraction: 1.603
Molar Refractivity: 29.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.65
ACD/KOC (pH 5.5): 189.28
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.65
ACD/KOC (pH 7.4): 189.28
Polar Surface Area: 0 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 33.1±5.0 dyne/cm
Molar Volume: 86.9±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  122.5
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  307.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  0.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7046
   Biowin2 (Non-Linear Model)     :   0.8493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0000  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4874
   Biowin6 (MITI Non-Linear Model):   0.4842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5079
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0655
     BioHC Half-Life (days)     :  11.6271

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.29E+003 Pa (17.2 mm Hg)
  Log Koa (Koawin est  ): 2.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-009 
       Octanol/air (Koa) model:  1.11E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-008 
       Mackay model           :  1.05E-007 
       Octanol/air (Koa) model:  8.91E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.6038 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 Hrs
   Fraction sorbed to airborne particulates (phi): 7.6E-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 = 1.527 (BCF = 33.64)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.0418 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9821  hours   (58.92 min)
    Half-Life from Model Lake :      90.32  hours   (3.763 days)

 Removal In Wastewater Treatment:
    Total removal:              94.26  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:               92.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            0.821        1000       
   Water     78.2            360          1000       
   Soil      19.6            720          1000       
   Sediment  1.07            3.24e+003    0          
     Persistence Time: 78.9 hr

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