ChemSpider 2D Image | Benzo[a]pyrene-7,8-oxide | C20H12O

Benzo[a]pyrene-7,8-oxide

  • Molecular FormulaC20H12O
  • Average mass268.309 Da
  • Monoisotopic mass268.088806 Da
  • ChemSpider ID34360

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

Benzo(a)pyrene 7,8-oxide
36504-65-1 [RN]
6b,7a-Dihydrobenzo[1,12]tetrapheno[8,9-b]oxiren [German] [ACD/IUPAC Name]
6b,7a-Dihydrobenzo[1,12]tetrapheno[8,9-b]oxirene [ACD/IUPAC Name]
6b,7a-Dihydrobenzo[1,12]tétraphéno[8,9-b]oxirène [French] [ACD/IUPAC Name]
6b,7a-Dihydrobenzo[10,11]chryseno[1,2-b]oxirene
Benzo[10,11]chryseno[1,2-b]oxirene, 6b,7a-dihydro- [ACD/Index Name]
Benzo[a]pyrene-7,8-oxide
"BENZO(A)PYRENE 7,8-OXIDE"
37574-47-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C14850 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 503.6±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 241.3±20.5 °C
    Index of Refraction: 1.889
    Molar Refractivity: 88.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 3048.24
    ACD/KOC (pH 5.5): 10851.20
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3048.24
    ACD/KOC (pH 7.4): 10851.20
    Polar Surface Area: 13 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 72.9±3.0 dyne/cm
    Molar Volume: 191.9±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05613
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014444 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.944E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -6.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3849
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7982  (months      )
   Biowin4 (Primary Survey Model) :   2.7486  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0038
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2591
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 11.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  0.222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4096 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.735E+004
      Log Koc:  4.888 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.859E+004  L/mol-sec
  Ka Half-Life at pH 7:       4.041  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.278 (BCF = 1897)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.404E+005  hours   (1.002E+004 days)
    Half-Life from Model Lake : 2.622E+006  hours   (1.093E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0115          0.973        1000       
   Water     6.82            1.44e+003    1000       
   Soil      63.1            2.88e+003    1000       
   Sediment  30              1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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