ChemSpider 2D Image | 8a,9a-Dihydrobenzo[1,12]tetrapheno[10,11-b]oxirene | C20H12O

8a,9a-Dihydrobenzo[1,12]tetrapheno[10,11-b]oxirene

  • Molecular FormulaC20H12O
  • Average mass268.309 Da
  • Monoisotopic mass268.088806 Da
  • ChemSpider ID21232138

More details:

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

8a,9a-Dihydrobenzo[1,12]tetrapheno[10,11-b]oxiren [German] [ACD/IUPAC Name]
8a,9a-Dihydrobenzo[1,12]tetrapheno[10,11-b]oxirene [ACD/IUPAC Name]
8a,9a-Dihydrobenzo[1,12]tétraphéno[10,11-b]oxirène [French] [ACD/IUPAC Name]
Benzo[10,11]chryseno[3,4-b]oxirene, 8a,9a-dihydro- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 503.6±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 241.3±20.5 °C
Index of Refraction: 1.889
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3048.24
ACD/KOC (pH 5.5): 10851.20
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3048.24
ACD/KOC (pH 7.4): 10851.20
Polar Surface Area: 13 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 191.9±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-006  (Modified Grain method)
    Subcooled liquid VP: 4.77E-005 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):  0.1657
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.008E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -2.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2724
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0021
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0775
 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):  0.00636 Pa (4.77E-005 mm Hg)
  Log Koa (Koawin est  ): 8.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000472 
       Octanol/air (Koa) model:  0.00015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0168 
       Mackay model           :  0.0364 
       Octanol/air (Koa) model:  0.0119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 474.5466 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.228 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.832500 E-17 cm3/molecule-sec
      Half-Life =     0.130 Days (at 7E11 mol/cm3)
      Half-Life =      3.114 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0266 (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 :  2.196E+006  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  5.148E+005  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       3.156  seconds  [cis-isomer]
  Ka Half-Life at pH 7:      13.465  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.855 (BCF = 7164)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      30.47  hours   (1.27 days)
    Half-Life from Model Lake :      469.8  hours   (19.57 days)

 Removal In Wastewater Treatment:
    Total removal:              91.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.98  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0102          0.461        1000       
   Water     4.39            900          1000       
   Soil      38.1            1.8e+003     1000       
   Sediment  57.5            8.1e+003     0          
     Persistence Time: 2.27e+003 hr

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