ChemSpider 2D Image | 1a,2,3,13b-Tetrahydroindeno[1',2',3':6,7]tetrapheno[10,11-b]oxirene-2,3-diol | C24H16O3

1a,2,3,13b-Tetrahydroindeno[1',2',3':6,7]tetrapheno[10,11-b]oxirene-2,3-diol

  • Molecular FormulaC24H16O3
  • Average mass352.382 Da
  • Monoisotopic mass352.109955 Da
  • ChemSpider ID118863

More details:

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

1a,2,3,13b-Tetrahydroindeno[1',2',3':6,7]tetrapheno[10,11-b]oxiren-2,3-diol [German] [ACD/IUPAC Name]
1a,2,3,13b-Tetrahydroindeno[1',2',3':6,7]tetrapheno[10,11-b]oxirene-2,3-diol [ACD/IUPAC Name]
1a,2,3,13b-Tétrahydroindéno[1',2',3':6,7]tétraphéno[10,11-b]oxirène-2,3-diol [French] [ACD/IUPAC Name]
Dibenz[1,2:4,5]aceanthryleno[7,8-b]oxirene-2,3-diol, 1a,2,3,13b-tetrahydro- [ACD/Index Name]
3,4-Dihydroxy-1,2-epoxy 1,2,3,4-tetrahydrodibenzo(a,e)fluoranthene
3,4-Dihydroxy-1,2-epoxy-1,2,3,4-tetrahydrodibenzo(a,e)fluoranthene
85057-67-6 [RN]
91092-19-2 [RN]
Dibenz(2,3:4,5)acephenanthryleno(9,10-b)oxirene-7,8-diol, 5c,6a,7,8-tetrahydro-, (5c-α,6a-α,7-β,8-α)-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 669.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 358.8±31.5 °C
Index of Refraction: 1.956
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 53 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 84.1±3.0 dyne/cm
Molar Volume: 226.7±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-016  (Modified Grain method)
    Subcooled liquid VP: 1.67E-013 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):  0.04188
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2518 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.687E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -13.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1074
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9324  (months      )
   Biowin4 (Primary Survey Model) :   2.8862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0751
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0351
 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):  2.23E-011 Pa (1.67E-013 mm Hg)
  Log Koa (Koawin est  ): 18.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+005 
       Octanol/air (Koa) model:  2.62E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.0355 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2285
      Log Koc:  3.359 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.879E+003  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  4.406E+002  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       1.024  hours    [cis-isomer]
  Ka Half-Life at pH 7:       4.370  hours    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.948 (BCF = 886.4)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.723E+011  hours   (3.634E+010 days)
    Half-Life from Model Lake : 9.516E+012  hours   (3.965E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0283          3.77         1000       
   Water     8.21            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  14.1            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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