ChemSpider 2D Image | Tricyclo[4.2.0.0~2,5~]octa-3,7-diene | C8H8

Tricyclo[4.2.0.02,5]octa-3,7-diene

  • Molecular FormulaC8H8
  • Average mass104.149 Da
  • Monoisotopic mass104.062599 Da
  • ChemSpider ID124082

More details:

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

Tricyclo[4.2.0.02,5]octa-3,7-dien [German] [ACD/IUPAC Name]
Tricyclo[4.2.0.02,5]octa-3,7-diene [ACD/Index Name] [ACD/IUPAC Name]
Tricyclo[4.2.0.02,5]octa-3,7-diène [French] [ACD/IUPAC Name]
20380-30-7 [RN]
20380-31-8 [RN]
Tricyclo(4.2.0.02,5)octa-3,7-diene, (1α,2α,5α,6α)-
Tricyclo(4.2.0.02,5)octa-3,7-diene, (1α,2β,5β,6α)-
Tricyclo[4.2.0.02,5]octa-3,7-diene, (1α,2α,5α,6α),
Tricyclo[4.2.0.02,5]octa-3,7-diene, (1α,2β,5β,6α)-
Tricyclo[4.2.0.02,5]octa-3,7-diene,anti-
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 150.5±40.0 °C at 760 mmHg
Vapour Pressure: 4.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.1±0.8 kJ/mol
Flash Point: 22.8±22.6 °C
Index of Refraction: 1.630
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.80
ACD/KOC (pH 5.5): 477.39
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.80
ACD/KOC (pH 7.4): 477.39
Polar Surface Area: 0 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 90.6±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  884.2
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.999E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  0.162  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.678
      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)    :   0.4768
   Biowin6 (MITI Non-Linear Model):   0.2922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6998
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1538
     BioHC Half-Life (days)     :  14.2481

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.6E+003 Pa (12 mm Hg)
  Log Koa (Koawin est  ): 1.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-009 
       Octanol/air (Koa) model:  1.17E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-008 
       Mackay model           :  1.5E-007 
       Octanol/air (Koa) model:  9.36E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7204 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.129 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): 1.09E-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 = 0.717 (BCF = 5.215)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.0355 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.058  hours
    Half-Life from Model Lake :      97.12  hours   (4.047 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.52  percent
    Total to Air:               92.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.942           0.527        1000       
   Water     94.3            360          1000       
   Soil      4.43            720          1000       
   Sediment  0.284           3.24e+003    0          
     Persistence Time: 65.4 hr

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