ChemSpider 2D Image | 7,8-Dihydrobenzo(a)pyrene-9,10-epoxide | C20H14O

7,8-Dihydrobenzo(a)pyrene-9,10-epoxide

  • Molecular FormulaC20H14O
  • Average mass270.325 Da
  • Monoisotopic mass270.104462 Da
  • ChemSpider ID34363

More details:

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

7,8-Dihydrobenzo(a)pyrene-9,10-epoxide
(±)-7,8,8a,9a-Tetrahydrobenzo(10,11)chryseno(3,4-b)oxirene
36504-68-4 [RN]
7,8,8a,9a-Tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxiren [German] [ACD/IUPAC Name]
7,8,8a,9a-Tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene [ACD/IUPAC Name]
7,8,8a,9a-Tétrahydrobenzo[1,12]tétraphéno[10,11-b]oxirène [French] [ACD/IUPAC Name]
7,8,8a,9a-Tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene
Benzo(10,11)chryseno(3,4-b)oxirene, 7,8,8a,9a-tetrahydro-, (±)-
Benzo[10,11]chryseno[3,4-b]oxirene, 7,8,8a,9a-tetrahydro- [ACD/Index Name]
5-17-02-00509 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6K8CPV7B8K [DBID]
BRN 4192582 [DBID]
CCRIS 969 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 490.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 234.6±16.3 °C
Index of Refraction: 1.852
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4167.90
ACD/KOC (pH 5.5): 13574.69
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4167.90
ACD/KOC (pH 7.4): 13574.69
Polar Surface Area: 13 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 198.6±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.03582
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.426E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -6.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3311
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7189  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6772  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0582
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3539
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 11.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.2052 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.735E+004
      Log Koc:  4.888 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.111E+005  L/mol-sec
  Ka Half-Life at pH 7:       1.040  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.444 (BCF = 2778)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.965E+004  hours   (4152 days)
    Half-Life from Model Lake : 1.087E+006  hours   (4.53E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.00769         1.71         1000       
   Water     2.83            4.32e+003    1000       
   Soil      66.4            8.64e+003    1000       
   Sediment  30.8            3.89e+004    0          
     Persistence Time: 7.71e+003 hr

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