ChemSpider 2D Image | (9S,10S)-9,10-Dihydrobenzo[j]fluoranthene-9,10-diol | C20H14O2

(9S,10S)-9,10-Dihydrobenzo[j]fluoranthene-9,10-diol

  • Molecular FormulaC20H14O2
  • Average mass286.324 Da
  • Monoisotopic mass286.099365 Da
  • ChemSpider ID103179
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(9S,10S)-9,10-Dihydrobenzo[j]fluoranthen-9,10-diol [German] [ACD/IUPAC Name]
(9S,10S)-9,10-Dihydrobenzo[j]fluoranthene-9,10-diol [ACD/IUPAC Name]
(9S,10S)-9,10-Dihydrobenzo[j]fluoranthène-9,10-diol [French] [ACD/IUPAC Name]
Benzo[j]fluoranthene-9,10-diol, 9,10-dihydro-, (9S,10S)- [ACD/Index Name]
76479-14-6 [RN]
Benzo(j)fluoranthene-9,10-diol, 9,10-dihydro-, trans-
trans-9,10-Dihydrobenzo(j)fluoranthene-9,10-diol

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

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):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-011  (Modified Grain method)
    Subcooled liquid VP: 7.47E-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):  1.12
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.936E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -8.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.005
      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)    :   0.2815
   Biowin6 (MITI Non-Linear Model):   0.0409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3138
 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):  9.96E-008 Pa (7.47E-010 mm Hg)
  Log Koa (Koawin est  ): 12.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.1 
       Octanol/air (Koa) model:  0.248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.1630 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.830 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    31.602499 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     52.219 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (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 = 2.013 (BCF = 103.1)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.238E+007  hours   (5.16E+005 days)
    Half-Life from Model Lake : 1.351E+008  hours   (5.629E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0408          0.415        1000       
   Water     24.3            360          1000       
   Soil      74.6            720          1000       
   Sediment  1.12            3.24e+003    0          
     Persistence Time: 473 hr




                    

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