ChemSpider 2D Image | 7,12-Dimethylbenz(a)anthracene 5,6-oxide | C20H16O

7,12-Dimethylbenz(a)anthracene 5,6-oxide

  • Molecular FormulaC20H16O
  • Average mass272.340 Da
  • Monoisotopic mass272.120117 Da
  • ChemSpider ID35153

More details:

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

7,12-Dimethylbenz(a)anthracene 5,6-oxide
1a,11b-Dihydro-6,11-dimethylbenz[a]anthra[5,6-b]oxirene
39834-38-3 [RN]
6,11-Dimethyl-1a,11b-dihydrotetrapheno[5,6-b]oxiren [German] [ACD/IUPAC Name]
6,11-Dimethyl-1a,11b-dihydrotetrapheno[5,6-b]oxirene [ACD/IUPAC Name]
6,11-Diméthyl-1a,11b-dihydrotétraphéno[5,6-b]oxirène [French] [ACD/IUPAC Name]
7,12-Dimethylbenz[a]anthracene 5,6-oxide
Benz[3,4]anthra[1,2-b]oxirene, 1a,11b-dihydro-6,11-dimethyl- [ACD/Index Name]
12,19-dimethyl-3-oxapentacyclo[9.8.0.0²,⁴.0⁵,¹⁰.0¹³,¹⁸]nonadeca-1(19),5,7,9,11,13,15,17-octaene
1a,11b-Dihydro-6,11-dimethylbenz(3,4)anthra(1,2-b)oxirene
More...

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

BRN 1433659 [DBID]
CCRIS 7170 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 468.4±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 223.4±16.3 °C
Index of Refraction: 1.695
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10525.85
ACD/KOC (pH 5.5): 26346.39
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10525.85
ACD/KOC (pH 7.4): 26346.39
Polar Surface Area: 13 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 222.5±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  0.02797
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.794E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -5.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3799
   Biowin2 (Non-Linear Model)     :   0.0417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0325
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8620
 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):  0.000415 Pa (3.11E-006 mm Hg)
  Log Koa (Koawin est  ): 11.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00723 
       Octanol/air (Koa) model:  0.0571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  0.821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.0474 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.612E+004
      Log Koc:  4.820 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.530E+003  L/mol-sec
  Ka Half-Life at pH 7:      45.650  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.530 (BCF = 3390)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.973E+004  hours   (1239 days)
    Half-Life from Model Lake : 3.245E+005  hours   (1.352E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.0379          1.9          1000       
   Water     6.98            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  43.7            8.1e+003     0          
     Persistence Time: 2e+003 hr

Click to predict properties on the Chemicalize site


Advertisement