ChemSpider 2D Image | Benzo[a]pyrene-cis-11,12-dihydrodiol | C20H14O2

Benzo[a]pyrene-cis-11,12-dihydrodiol

  • Molecular FormulaC20H14O2
  • Average mass286.324 Da
  • Monoisotopic mass286.099365 Da
  • ChemSpider ID43075

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

cis-11,12-Dihydrobenzo(a)pyrene-11,12-diol
(11S,12R)-11,12-Dihydrobenzo[pqr]tetraphen-11,12-diol [German] [ACD/IUPAC Name]
(11S,12R)-11,12-Dihydrobenzo[pqr]tetraphene-11,12-diol [ACD/IUPAC Name]
(11S,12R)-11,12-Dihydrobenzo[pqr]tétraphène-11,12-diol [French] [ACD/IUPAC Name]
64283-13-2 [RN]
Benzo[a]pyrene-11,12-diol, 11,12-dihydro-, (11R,12S)-rel-
Benzo[a]pyrene-11,12-diol, 11,12-dihydro-, (11S,12R)- [ACD/Index Name]
Benzo[a]pyrene-cis-11,12-dihydrodiol
Benzo(a)pyrene-11,12-diol, 11,12-dihydro-, cis-
Benzo(a)pyrene-cis-11,12-dihydrodiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1888329 [DBID]
c0956 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 566.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 275.5±24.7 °C
Index of Refraction: 1.884
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 896.34
ACD/KOC (pH 5.5): 4518.35
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 896.34
ACD/KOC (pH 7.4): 4518.34
Polar Surface Area: 40 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 74.1±3.0 dyne/cm
Molar Volume: 197.1±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-013  (Modified Grain method)
    Subcooled liquid VP: 6.3E-011 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):  0.6095
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4902 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.975E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -9.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2714
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0870  (months      )
   Biowin4 (Primary Survey Model) :   2.9913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2453
   Biowin6 (MITI Non-Linear Model):   0.1186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2135
 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):  8.4E-009 Pa (6.3E-011 mm Hg)
  Log Koa (Koawin est  ): 13.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  357 
       Octanol/air (Koa) model:  11.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.7314 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2009
      Log Koc:  3.303 

 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 = 2.251 (BCF = 178.4)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.752E+008  hours   (1.147E+007 days)
    Half-Life from Model Lake : 3.002E+009  hours   (1.251E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0367          1.61         1000       
   Water     12.8            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  2.52            1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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