ChemSpider 2D Image | Benzo(a)pyrene-6,12-dione | C20H10O2

Benzo(a)pyrene-6,12-dione

  • Molecular FormulaC20H10O2
  • Average mass282.292 Da
  • Monoisotopic mass282.068085 Da
  • ChemSpider ID17284

More details:

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

Benzo(a)pyrene-6,12-quinone
3067-12-7 [RN]
Benzo(a)pyrene-6,12-dione
Benzo[a]pyrene-6,12-dione [ACD/Index Name]
Benzo[def]chrysene-6,12-dione
Benzo[pqr]tetraphen-6,12-dion [German] [ACD/IUPAC Name]
Benzo[pqr]tetraphene-6,12-dione [ACD/IUPAC Name]
Benzo[pqr]tétraphène-6,12-dione [French] [ACD/IUPAC Name]
4-07-00-02682 [Beilstein]
6,12-Benzo(a)pyrenedione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QWW9F0H8TO [DBID]
AIDS132177 [DBID]
AIDS-132177 [DBID]
BRN 1883987 [DBID]
NCI60_007965 [DBID]
NSC625589 [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: 531.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 195.6±27.1 °C
    Index of Refraction: 1.786
    Molar Refractivity: 83.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 953.55
    ACD/KOC (pH 5.5): 4722.96
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 953.55
    ACD/KOC (pH 7.4): 4722.96
    Polar Surface Area: 34 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 70.4±5.0 dyne/cm
    Molar Volume: 197.6±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-009  (Modified Grain method)
    Subcooled liquid VP: 2.4E-007 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):  0.6862
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.117E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -9.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6268
   Biowin2 (Non-Linear Model)     :   0.1294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1879
   Biowin6 (MITI Non-Linear Model):   0.0548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8801
 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):  3.2E-005 Pa (2.4E-007 mm Hg)
  Log Koa (Koawin est  ): 13.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  5.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.772 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8890 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.218 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7016
      Log Koc:  3.846 

 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 = 1.386 (BCF = 24.32)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.308E+008  hours   (5.451E+006 days)
    Half-Life from Model Lake : 1.427E+009  hours   (5.946E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.000315        0.933        1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.66            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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