ChemSpider 2D Image | 1,2,4,5-Tetrahydro-3-methylbenz(j)aceanthrylene-4,5-diol | C21H18O2

1,2,4,5-Tetrahydro-3-methylbenz(j)aceanthrylene-4,5-diol

  • Molecular FormulaC21H18O2
  • Average mass302.366 Da
  • Monoisotopic mass302.130676 Da
  • ChemSpider ID131716

More details:

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

1,2,4,5-Tetrahydro-3-methylbenz(j)aceanthrylene-4,5-diol
3-Methyl-1,2,4,5-tetrahydrocyclopenta[ij]tetraphen-4,5-diol [German] [ACD/IUPAC Name]
3-Methyl-1,2,4,5-tetrahydrocyclopenta[ij]tetraphene-4,5-diol [ACD/IUPAC Name]
3-Méthyl-1,2,4,5-tétrahydrocyclopenta[ij]tétraphène-4,5-diol [French] [ACD/IUPAC Name]
Benz[j]aceanthrylene-4,5-diol, 1,2,4,5-tetrahydro-3-methyl- [ACD/Index Name]
3343-04-2 [RN]
3-Methylcholanthrene-4,5-dihydrodiol
3-Methylcholanthrene-trans-4,5-dihydrodiol
68688-85-7 [RN]
Benz(j)aceanthrylene-4,5-diol, 1,2,4,5-tetrahydro-3-methyl-, trans-
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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: 570.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 272.7±24.7 °C
Index of Refraction: 1.771
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1391.06
ACD/KOC (pH 5.5): 6188.78
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1391.06
ACD/KOC (pH 7.4): 6188.77
Polar Surface Area: 40 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 222.8±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.2085
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0773 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 :   3.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.233E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -8.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9757
   Biowin2 (Non-Linear Model)     :   0.8217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7760  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1595
   Biowin6 (MITI Non-Linear Model):   0.0435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1848
 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):  1.4E-008 Pa (1.05E-010 mm Hg)
  Log Koa (Koawin est  ): 13.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  214 
       Octanol/air (Koa) model:  3.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.5212 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   576.712463 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.861 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    :  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 = 2.588 (BCF = 386.8)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.172E+007  hours   (1.322E+006 days)
    Half-Life from Model Lake :  3.46E+008  hours   (1.442E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.00458         0.0463       1000       
   Water     23.1            360          1000       
   Soil      71.5            720          1000       
   Sediment  5.32            3.24e+003    0          
     Persistence Time: 484 hr

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