ChemSpider 2D Image | 1a,10,11,11c-Tetrahydro-9-methylbenz[7,8]aceanthryleno[9,10-b]oxirene | C21H16O

1a,10,11,11c-Tetrahydro-9-methylbenz[7,8]aceanthryleno[9,10-b]oxirene

  • Molecular FormulaC21H16O
  • Average mass284.351 Da
  • Monoisotopic mass284.120117 Da
  • ChemSpider ID94813

More details:

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

Methylcholanthrene-11,12-epoxide
1a,10,11,11c-Tetrahydro-9-methylbenz[7,8]aceanthryleno[9,10-b]oxirene
3416-21-5 [RN]
9-Methyl-1a,10,11,11c-tetrahydrocyclopenta[7,8]tetrapheno[5,6-b]oxiren [German] [ACD/IUPAC Name]
9-Methyl-1a,10,11,11c-tetrahydrocyclopenta[7,8]tetrapheno[5,6-b]oxirene [ACD/IUPAC Name]
9-Méthyl-1a,10,11,11c-tétrahydrocyclopenta[7,8]tétraphéno[5,6-b]oxirène [French] [ACD/IUPAC Name]
Benz[7,8]aceanthryleno[10,9-b]oxirene, 1a,10,11,11c-tetrahydro-9-methyl- [ACD/Index Name]
11,12-Dihydro-11,12-epoxy-3-methylcholanthrene
11,12-Epoxy-11,12-dihydro-3-methylcholanthrene
11,12-epoxy-3-methyl-1,2,11,12-tetrahydro-benzo[j]aceanthrylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 1127 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 507.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 243.1±17.7 °C
Index of Refraction: 1.746
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7117.87
ACD/KOC (pH 5.5): 19911.45
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7117.87
ACD/KOC (pH 7.4): 19911.45
Polar Surface Area: 13 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 217.6±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-006 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):  0.01015
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -6.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4288
   Biowin2 (Non-Linear Model)     :   0.0614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3376  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2221  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1643
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6384
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 12.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.2650 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.305E+005
      Log Koc:  5.116 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.468E+003  L/mol-sec
  Ka Half-Life at pH 7:      15.468  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.865 (BCF = 7330)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.249E+004  hours   (2604 days)
    Half-Life from Model Lake : 6.818E+005  hours   (2.841E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.0199          1.24         1000       
   Water     4.25            900          1000       
   Soil      39.2            1.8e+003     1000       
   Sediment  56.6            8.1e+003     0          
     Persistence Time: 2.51e+003 hr

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