ChemSpider 2D Image | Benzo(a)pyrene-7,8,9,10-tetraol | C20H12O4

Benzo(a)pyrene-7,8,9,10-tetraol

  • Molecular FormulaC20H12O4
  • Average mass316.307 Da
  • Monoisotopic mass316.073547 Da
  • ChemSpider ID103177

More details:






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

Benzo(a)pyrene-7,8,9,10-tetraol
Benzo(a)pyrene-7-β,8-α,9-α,10-α-tetraol
Benzo(a)pyrene-7-β,8-α,9-β,10-β-tetraol
Benzo[a]pyrene-7,8,9,10-tetrol [ACD/Index Name]
Benzo[pqr]tetraphen-7,8,9,10-tetrol [German] [ACD/IUPAC Name]
Benzo[pqr]tetraphene-7,8,9,10-tetrol [ACD/IUPAC Name]
Benzo[pqr]tétraphène-7,8,9,10-tétrol [French] [ACD/IUPAC Name]
73891-82-4 [RN]
7697-49-6 [RN]
benzo(a)pyrene-7,8,9,10-tetrol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 693.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 335.7±24.7 °C
Index of Refraction: 2.047
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 522.54
ACD/KOC (pH 5.5): 3070.02
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 494.45
ACD/KOC (pH 7.4): 2904.98
Polar Surface Area: 81 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 109.2±3.0 dyne/cm
Molar Volume: 189.8±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-015  (Modified Grain method)
    Subcooled liquid VP: 2.1E-012 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):  0.3361
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16095 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-023  atm-m3/mole
   Group Method:   4.66E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.052E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -20.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4029
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9263  (months      )
   Biowin4 (Primary Survey Model) :   2.8479  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0938
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3955
 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):  2.8E-010 Pa (2.1E-012 mm Hg)
  Log Koa (Koawin est  ): 25.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+004 
       Octanol/air (Koa) model:  2.58E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5600 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.001E+006
      Log Koc:  6.778 

 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 = 2.850 (BCF = 707.3)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-023 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.235E+019  hours   (9.311E+017 days)
    Half-Life from Model Lake : 2.438E+020  hours   (1.016E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       1.44e-010       1.28         1000       
   Water     7.42            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.44            1.3e+004     0          
     Persistence Time: 3.16e+003 hr




                    

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