ChemSpider 2D Image | 9-Hydroxybenzo[a]pyrene-4,5-oxide | C20H12O2

9-Hydroxybenzo[a]pyrene-4,5-oxide

  • Molecular FormulaC20H12O2
  • Average mass284.308 Da
  • Monoisotopic mass284.083740 Da
  • ChemSpider ID102975

More details:

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

3b,4a-Dihydrobenzo(1,2)pyreno(4,5-b)oxiren-8-ol
3b,4a-Dihydrobenzo[1,12]tetrapheno[5,6-b]oxiren-8-ol [ACD/IUPAC Name]
3b,4a-Dihydrobenzo[1,12]tetrapheno[5,6-b]oxiren-8-ol [German] [ACD/IUPAC Name]
3b,4a-Dihydrobenzo[1,12]tétraphéno[5,6-b]oxirén-8-ol [French] [ACD/IUPAC Name]
3b,4a-Dihydrobenzo[12,1]benz[a]anthra[5,6-b]oxiren-8-ol
61133-85-5 [RN]
9-Hydroxybenzo[a]pyrene-4,5-oxide
Benzo(1,2)pyreno(4,5-b)oxiren-8-ol, 3b,4a-dihydro-
Benzo[1,2]pyreno[4,5-b]oxiren-8-ol, 3b,4a-dihydro- [ACD/Index Name]
18-oxahexacyclo[10.7.2.03,8.09,20.016,21.017,19]henicosa-1(20),2,4,6,8,10,12(21),13,15-nonaen-6-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C14854 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 582.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 307.9±23.0 °C
Index of Refraction: 1.898
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2133.95
ACD/KOC (pH 5.5): 8406.57
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2122.93
ACD/KOC (pH 7.4): 8363.15
Polar Surface Area: 33 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 80.5±3.0 dyne/cm
Molar Volume: 191.4±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-010  (Modified Grain method)
    Subcooled liquid VP: 1.78E-008 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):  2.94
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2279 mg/L

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

 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]:  5.255E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -6.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4236
   Biowin2 (Non-Linear Model)     :   0.0342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7222  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1095
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1288
 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):  2.37E-006 Pa (1.78E-008 mm Hg)
  Log Koa (Koawin est  ): 10.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  0.0139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 527.5291 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.598 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.870000 E-17 cm3/molecule-sec
      Half-Life =     0.146 Days (at 7E11 mol/cm3)
      Half-Life =      3.495 Hrs
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2347
      Log Koc:  3.370 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.406E+007  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.033E+007  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.157  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.671  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.646 (BCF = 443.1)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+005  hours   (4258 days)
    Half-Life from Model Lake : 1.115E+006  hours   (4.646E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0173          0.427        1000       
   Water     15.8            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  8.42            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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