ChemSpider 2D Image | 2,3-Dihydrobenzo[e]pyrene-2,3-diol | C20H14O2

2,3-Dihydrobenzo[e]pyrene-2,3-diol

  • Molecular FormulaC20H14O2
  • Average mass286.324 Da
  • Monoisotopic mass286.099365 Da
  • ChemSpider ID30356

More details:






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

2,3-Dihydrobenzo[e]pyren-2,3-diol [German] [ACD/IUPAC Name]
2,3-Dihydrobenzo[e]pyrene-2,3-diol [ACD/IUPAC Name]
2,3-Dihydrobenzo[e]pyrène-2,3-diol [French] [ACD/IUPAC Name]
Benzo[e]pyrene-2,3-diol, 2,3-dihydro- [ACD/Index Name]
24961-49-7 [RN]
BENZO[E]PYRENE-4,5-DIOL,4,5-DIHYDRO-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 571.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 277.6±24.7 °C
Index of Refraction: 1.810
Molar Refractivity: 86.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1267.98
ACD/KOC (pH 5.5): 5791.72
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1267.98
ACD/KOC (pH 7.4): 5791.69
Polar Surface Area: 40 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 77.2±5.0 dyne/cm
Molar Volume: 199.8±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-012  (Modified Grain method)
    Subcooled liquid VP: 1.96E-010 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):  7.968
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8556 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 :   4.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -9.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9287
   Biowin2 (Non-Linear Model)     :   0.7647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8864  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2654
   Biowin6 (MITI Non-Linear Model):   0.0766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2418
 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):  2.61E-008 Pa (1.96E-010 mm Hg)
  Log Koa (Koawin est  ): 12.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  0.474 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.2936 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   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 = 1.245 (BCF = 17.57)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.309E+008  hours   (9.622E+006 days)
    Half-Life from Model Lake : 2.519E+009  hours   (1.05E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.0158          0.153        1000       
   Water     26.9            360          1000       
   Soil      72.9            720          1000       
   Sediment  0.197           3.24e+003    0          
     Persistence Time: 454 hr




                    

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