ChemSpider 2D Image | trans-7,8-Dihydroxy-7,8-dihydrobenzo[a]pyrene | C20H14O2

trans-7,8-Dihydroxy-7,8-dihydrobenzo[a]pyrene

  • Molecular FormulaC20H14O2
  • Average mass286.324 Da
  • Monoisotopic mass286.099365 Da
  • ChemSpider ID94643

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-trans-7,8-Dihydroxy-7,8-dihydrobenzo[a]pyrene
(7S,8S)-7,8-Dihydrobenzo[pqr]tetraphen-7,8-diol [German] [ACD/IUPAC Name]
(7S,8S)-7,8-Dihydrobenzo[pqr]tetraphene-7,8-diol [ACD/IUPAC Name]
(7S,8S)-7,8-Dihydrobenzo[pqr]tétraphène-7,8-diol [French] [ACD/IUPAC Name]
57404-88-3 [RN]
62314-67-4 [RN]
Benzo[a]pyrene-7,8-diol, 7,8-dihydro-, (7S,8S)- [ACD/Index Name]
trans-7,8-Dihydroxy-7,8-dihydrobenzo[a]pyrene
(+)-Benzo(a)pyrene-7,8-dihydrodiol
(+)-Benzo(a)pyrene-7S,8S-dihydrodiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 77 [DBID]
CCRIS 792 [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: 553.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 268.6±24.7 °C
    Index of Refraction: 1.912
    Molar Refractivity: 92.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 736.49
    ACD/KOC (pH 5.5): 3925.72
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 736.49
    ACD/KOC (pH 7.4): 3925.71
    Polar Surface Area: 40 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 77.0±3.0 dyne/cm
    Molar Volume: 196.1±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-013  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  0.4285
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.891E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -9.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.761
      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)    :   0.2634
   Biowin6 (MITI Non-Linear Model):   0.0704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2637
 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):  8.71E-009 Pa (6.53E-011 mm Hg)
  Log Koa (Koawin est  ): 13.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  345 
       Octanol/air (Koa) model:  14.2 
   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 = 152.8107 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  1968
      Log Koc:  3.294 

 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 = 2.389 (BCF = 245.1)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.283E+008  hours   (9.511E+006 days)
    Half-Life from Model Lake :  2.49E+009  hours   (1.038E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.023           0.916        1000       
   Water     12.9            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  3.95            1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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