ChemSpider 2D Image | 8-Methyl-1a,2,3,6,7,11c-hexahydrocyclopenta[7,8]tetrapheno[1,2-b]oxirene-2,3-diol | C21H18O3

8-Methyl-1a,2,3,6,7,11c-hexahydrocyclopenta[7,8]tetrapheno[1,2-b]oxirene-2,3-diol

  • Molecular FormulaC21H18O3
  • Average mass318.366 Da
  • Monoisotopic mass318.125580 Da
  • ChemSpider ID138444

More details:

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

8-Methyl-1a,2,3,6,7,11c-hexahydrocyclopenta[7,8]tetrapheno[1,2-b]oxiren-2,3-diol [German] [ACD/IUPAC Name]
8-Methyl-1a,2,3,6,7,11c-hexahydrocyclopenta[7,8]tetrapheno[1,2-b]oxirene-2,3-diol [ACD/IUPAC Name]
8-Méthyl-1a,2,3,6,7,11c-hexahydrocyclopenta[7,8]tétraphéno[1,2-b]oxirène-2,3-diol [French] [ACD/IUPAC Name]
Indeno[7',1':6,7,8]phenanthro[3,4-b]oxirene-2,3-diol, 1a,2,3,6,7,11c-hexahydro-8-methyl- [ACD/Index Name]
3-Mca-anti-9,10-diol-7,8-epoxide
79647-25-9 [RN]
9,10-DIHYDROXY-7,8-EPOXY-7,8,9,10-TETRAHYDRO-3-METHYLCHOLANTHRENE
Indeno(7',1':6,7,8)phenanthro(3,4-b)oxirane-2,3-diol, 1a,2,3,6,7,11c-hexahydro-8-methyl-, (1aS-(1a-α,2-β,3-α,11c-α))-
Indeno(7',1':6,7,8)phenanthro(3,4-b)oxirene-2,3-diol, 1a,2,3,6,7,11c-hexahydro-8-methyl-, (1aS-(1aα,2β,3α,11cα))-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 627.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 333.5±31.5 °C
Index of Refraction: 1.820
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 455.90
ACD/KOC (pH 5.5): 2784.98
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 455.90
ACD/KOC (pH 7.4): 2784.97
Polar Surface Area: 53 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 73.3±3.0 dyne/cm
Molar Volume: 215.9±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-013  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  0.1061
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -11.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7301
   Biowin2 (Non-Linear Model)     :   0.2739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0653
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1031
 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):  5.95E-009 Pa (4.46E-011 mm Hg)
  Log Koa (Koawin est  ): 16.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  504 
       Octanol/air (Koa) model:  4.02E+003 
   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 = 221.1600 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 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    :  326.5
      Log Koc:  2.514 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  6.368E+002  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.493E+002  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       3.023  hours    [cis-isomer]
  Ka Half-Life at pH 7:      12.897  hours    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.767 (BCF = 584.9)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.209E+010  hours   (9.203E+008 days)
    Half-Life from Model Lake : 2.409E+011  hours   (1.004E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.00752         1.16         1000       
   Water     10.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  8.15            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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