ChemSpider 2D Image | Benzo(a)pyrene 11,12-oxide | C20H12O

Benzo(a)pyrene 11,12-oxide

  • Molecular FormulaC20H12O
  • Average mass268.309 Da
  • Monoisotopic mass268.088806 Da
  • ChemSpider ID39437

More details:






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

Benzo(a)pyrene 11,12-oxide
1a,11c-Dihydrobenzo[10,11]chryseno[5,6-b]oxiren [German] [ACD/IUPAC Name]
1a,11c-Dihydrobenzo[10,11]chryseno[5,6-b]oxirene [ACD/IUPAC Name]
1a,11c-Dihydrobenzo[10,11]chryséno[5,6-b]oxirène [French] [ACD/IUPAC Name]
Benzo[10,11]chryseno[5,6-b]oxirene, 1a,11c-dihydro- [ACD/Index Name]
Benzo[a]pyrene-11,12-epoxide
3551-78-8 [RN]
60448-19-3 [RN]
Benzo(a)pyrene-11,12-epoxide
Benzo(a)pyrene-11,12-oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

c0951 [DBID]
SP4673T914 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 518.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 249.0±17.7 °C
Index of Refraction: 1.861
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6279.12
ACD/KOC (pH 5.5): 18202.35
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6279.12
ACD/KOC (pH 7.4): 18202.35
Polar Surface Area: 13 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 192.9±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.85E-007  (Modified Grain method)
    Subcooled liquid VP: 1.74E-005 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):  0.4768
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12498 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 :   6.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.294E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -4.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2724
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0103
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1651
 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):  0.00232 Pa (1.74E-005 mm Hg)
  Log Koa (Koawin est  ): 9.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.0024 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0446 
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  0.161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.7159 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.076 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    69.255005 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     23.828 Min
   Fraction sorbed to airborne particulates (phi): 0.0692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.79E+004
      Log Koc:  4.680 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.406E+007  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.033E+007  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.157  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.671  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.441 (BCF = 2762)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1597  hours   (66.56 days)
    Half-Life from Model Lake : 1.756E+004  hours   (731.8 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.00673         0.244        1000       
   Water     8.29            900          1000       
   Soil      49.8            1.8e+003     1000       
   Sediment  41.9            8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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