ChemSpider 2D Image | Barrelene | C8H8


  • Molecular FormulaC8H8
  • Average mass104.149 Da
  • Monoisotopic mass104.062599 Da
  • ChemSpider ID120100

More details:

Featured data source

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

500-24-3 [RN]
Barrelene [Wiki]
Bicyclo[2.2.2]octa-2,5,7-trien [German] [ACD/IUPAC Name]
Bicyclo[2.2.2]octa-2,5,7-triene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[2.2.2]octa-2,5,7-triène [French] [ACD/IUPAC Name]
桶烯 [Chinese]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 153.7±35.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.4±0.8 kJ/mol
Flash Point: 22.3±20.8 °C
Index of Refraction: 1.570
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.17
ACD/KOC (pH 5.5): 319.82
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.17
ACD/KOC (pH 7.4): 319.82
Polar Surface Area: 0 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 102.8±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  107.7
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.772E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  0.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6980
   Biowin2 (Non-Linear Model)     :   0.8220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4643
   Biowin6 (MITI Non-Linear Model):   0.3615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4738
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0860
     BioHC Half-Life (days)     :  12.1913

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  945 Pa (7.09 mm Hg)
  Log Koa (Koawin est  ): 2.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-009 
       Octanol/air (Koa) model:  6.89E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-007 
       Mackay model           :  2.54E-007 
       Octanol/air (Koa) model:  5.51E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.0800 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    60.000000 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.504 Min
   Fraction sorbed to airborne particulates (phi): 1.84E-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 = 1.542 (BCF = 34.81)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.0708 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.05  hours
    Half-Life from Model Lake :      97.03  hours   (4.043 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.52  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:               94.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.559           0.35         1000       
   Water     84.6            360          1000       
   Soil      13.7            720          1000       
   Sediment  1.2             3.24e+003    0          
     Persistence Time: 72.8 hr


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