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ChemSpider 2D Image | 7,8-Dihydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol | C20H12O3

7,8-Dihydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol

  • Molecular FormulaC20H12O3
  • Average mass300.307 Da
  • Monoisotopic mass300.078644 Da
  • ChemSpider ID46738

More details:

Date of deprecation: 18:05, Nov 15, 2017
Reason for deprecation: Deprecate record: Poor attempt to depict: http://www.chemspider.com/Chemical-Structure.37707.html

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

7,8-Dihydrobenzo[1,12]tetrapheno[10,11-b]oxiren-7,8-diol [German] [ACD/IUPAC Name]
7,8-Dihydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol [ACD/IUPAC Name]
7,8-Dihydrobenzo[1,12]tétraphéno[10,11-b]oxirène-7,8-diol [French] [ACD/IUPAC Name]
Benzo(a)pyrene, 7,8-dihydro-7,8-dihydroxy-9,10-epoxy, syn-
BENZO(a)PYRENE, 7,8-DIHYDRO-7,8-DIHYDROXY-9,10-EPOXY-, trans-
Benzo[10,11]chryseno[3,4-b]oxirene-7,8-diol, 7,8-dihydro- [ACD/Index Name]
7,8-Dihydro-7,8-dihydroxybenzo(a)pyrene 9,10-oxide
7,8-Dihydroxy-9,10-epoxy-7,8-dihydrobenzo(a)pyrene
72485-26-8 [RN]
Benzo(a)pyrene 7,8-dihydrodiol-9,10-epoxide
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 655.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 350.3±31.5 °C
Index of Refraction: 1.945
Molar Refractivity: 90.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 492.10
ACD/KOC (pH 5.5): 2941.54
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 492.10
ACD/KOC (pH 7.4): 2941.54
Polar Surface Area: 50 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 91.1±5.0 dyne/cm
Molar Volume: 187.7±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-013  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  0.7076
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.768 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Benzyl Alcohols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.494E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0826
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0474  (months      )
   Biowin4 (Primary Survey Model) :   2.9614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2109
   Biowin6 (MITI Non-Linear Model):   0.0411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1535
 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):  2.71E-009 Pa (2.03E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.4107 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  197.5
      Log Koc:  2.296 

 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 = 2.120 (BCF = 131.8)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.069E+010  hours   (4.453E+008 days)
    Half-Life from Model Lake : 1.166E+011  hours   (4.858E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.0122          0.769        1000       
   Water     11.8            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  1.52            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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