ChemSpider 2D Image | Benzo(a)pyrene-3,6-dione | C20H10O2

Benzo(a)pyrene-3,6-dione

  • Molecular FormulaC20H10O2
  • Average mass282.292 Da
  • Monoisotopic mass282.068085 Da
  • ChemSpider ID17286

More details:

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

Benzo(a)pyrene-3,6-quinone
3067-14-9 [RN]
Benzo(a)pyrene-3,6-dione
Benzo[a]pyrene-3,6-dione [ACD/Index Name]
Benzo[pqr]tetraphen-3,6-dion [German] [ACD/IUPAC Name]
Benzo[pqr]tetraphene-3,6-dione [ACD/IUPAC Name]
Benzo[pqr]tétraphène-3,6-dione [French] [ACD/IUPAC Name]
3,6-Benzo(a)pyrenedione
3,6-Benzo(a)pyrenequinone
3,6-Dihydrobenzo(a)pyrene-3,6-dione
More...

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

CT61YDG18C [DBID]
BRN 2334218 [DBID]
CCRIS 799 [DBID]
UNII:CT61YDG18C [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: 563.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 206.2±27.1 °C
Index of Refraction: 1.789
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2095.30
ACD/KOC (pH 5.5): 8297.46
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2095.30
ACD/KOC (pH 7.4): 8297.46
Polar Surface Area: 34 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 197.8±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.07231
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058239 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 :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.986E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.218
      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)    :   0.1859
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8582
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 14.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  40.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0606 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.566 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.918 (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 = 2.267 (BCF = 184.9)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.626E+007  hours   (3.177E+006 days)
    Half-Life from Model Lake : 8.319E+008  hours   (3.466E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.00101         6.02         1000       
   Water     8.44            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  16.9            8.1e+003     0          
     Persistence Time: 2.19e+003 hr

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