ChemSpider 2D Image | 1,2-Dihydroxy-3-methylcholanthrene | C21H16O2

1,2-Dihydroxy-3-methylcholanthrene

  • Molecular FormulaC21H16O2
  • Average mass300.350 Da
  • Monoisotopic mass300.115021 Da
  • ChemSpider ID40369

More details:






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

1,2-Dihydroxy-3-methylcholanthrene
3-Methyl-1,2-dihydrocyclopenta[ij]tetraphen-1,2-diol [German] [ACD/IUPAC Name]
3-Methyl-1,2-dihydrocyclopenta[ij]tetraphene-1,2-diol [ACD/IUPAC Name]
3-Méthyl-1,2-dihydrocyclopenta[ij]tétraphène-1,2-diol [French] [ACD/IUPAC Name]
Benz[j]aceanthrylene-1,2-diol, 1,2-dihydro-3-methyl- [ACD/Index Name]
1,2-Dihydro-3-methylbenz(j)aceanthrylenediol
1,2-DIHYDRO-3-METHYL-BENZ(J)ACEANTHRYLENEDIOL
1,2-Dihydro-3-methylbenz[j]aceanthrylene-1,2-diol
15544-91-9 [RN]
34408-47-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 591.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 284.6±24.7 °C
Index of Refraction: 1.850
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1068.35
ACD/KOC (pH 5.5): 5123.35
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1068.35
ACD/KOC (pH 7.4): 5123.34
Polar Surface Area: 40 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 213.4±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-013  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  0.1723
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.436E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -9.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3194
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9812  (months      )
   Biowin4 (Primary Survey Model) :   2.9025  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2368
   Biowin6 (MITI Non-Linear Model):   0.0976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0629
 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):  3.6E-009 Pa (2.7E-011 mm Hg)
  Log Koa (Koawin est  ): 14.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  833 
       Octanol/air (Koa) model:  36.3 
   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 = 211.1062 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 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    :  3321
      Log Koc:  3.521 

 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 = 2.673 (BCF = 470.8)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.556E+008  hours   (1.065E+007 days)
    Half-Life from Model Lake : 2.788E+009  hours   (1.162E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.029           1.22         1000       
   Water     11.9            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  8.86            1.3e+004     0          
     Persistence Time: 1.85e+003 hr




                    

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