ChemSpider 2D Image | 8-Methyl-7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol | C21H16O3

8-Methyl-7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol

  • Molecular FormulaC21H16O3
  • Average mass316.350 Da
  • Monoisotopic mass316.109955 Da
  • ChemSpider ID140892

More details:

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

8-Methyl-7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxiren-7,8-diol [German] [ACD/IUPAC Name]
8-Methyl-7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol [ACD/IUPAC Name]
8-Méthyl-7,8,8a,9a-tétrahydrobenzo[1,12]tétraphéno[10,11-b]oxirène-7,8-diol [French] [ACD/IUPAC Name]
Benzo[10,11]chryseno[3,4-b]oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-8-methyl- [ACD/Index Name]
7,8-Demtbp
7,8-dihydroxy-9,10-epoxy-8-methyl-7,8,9,10-tetrahydrobenzo(a)pyrene
89524-81-2 [RN]
Benzo(10,11)chryseno(3,4-b)oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-8-methyl-, (7α,8β,8aα,9aα)-
trans-7,8-Dihydroxy-anti-9,10-epoxy-8-methyl-7,8,9,10-tetrahydrobenzo(a)pyrene

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

Density: 1.5±0.1 g/cm3
Boiling Point: 580.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 304.6±30.1 °C
Index of Refraction: 1.881
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 722.79
ACD/KOC (pH 5.5): 3873.31
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 722.79
ACD/KOC (pH 7.4): 3873.31
Polar Surface Area: 53 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 77.7±3.0 dyne/cm
Molar Volume: 211.0±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-013  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  0.2848
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4419 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 :   1.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.239E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -12.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4329
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6399  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6553  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0603
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3600
 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):  4.27E-009 Pa (3.2E-011 mm Hg)
  Log Koa (Koawin est  ): 16.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  703 
       Octanol/air (Koa) model:  3.59E+003 
   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 = 170.7441 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 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    :  297
      Log Koc:  2.473 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.713E+006  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  4.016E+005  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       4.046  seconds  [cis-isomer]
  Ka Half-Life at pH 7:      17.258  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.391 (BCF = 246.2)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.09E+010  hours   (2.537E+009 days)
    Half-Life from Model Lake : 6.644E+011  hours   (2.768E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.00105         1.5          1000       
   Water     4.21            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  1.85            3.89e+004    0          
     Persistence Time: 7.7e+003 hr

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