ChemSpider 2D Image | 4a-Methyl-2,3,4a,5,6,14-hexahydro-4H-benzo[h]naphtho[1,2-c]chromen-4-one | C22H20O2

4a-Methyl-2,3,4a,5,6,14-hexahydro-4H-benzo[h]naphtho[1,2-c]chromen-4-one

  • Molecular FormulaC22H20O2
  • Average mass316.393 Da
  • Monoisotopic mass316.146332 Da
  • ChemSpider ID112190

More details:

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

4a-Methyl-2,3,4a,5,6,14-hexahydro-4H-benzo[h]naphtho[1,2-c]chromen-4-on [German] [ACD/IUPAC Name]
4a-Methyl-2,3,4a,5,6,14-hexahydro-4H-benzo[h]naphtho[1,2-c]chromen-4-one [ACD/IUPAC Name]
4a-Méthyl-2,3,4a,5,6,14-hexahydro-4H-benzo[h]naphto[1,2-c]chromén-4-one [French] [ACD/IUPAC Name]
4H-Dinaphtho[1,2-b:2',1'-d]pyran-4-one, 2,3,4a,5,6,14-hexahydro-4a-methyl- [ACD/Index Name]
135643-39-9 [RN]
6-Obhepo
6-OXABENZ(3,4)-D-HOMOESTRA-1,3,5(10),8,14-PENTAEN-17-ONE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 544.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 249.3±23.7 °C
Index of Refraction: 1.672
Molar Refractivity: 94.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5083.57
ACD/KOC (pH 5.5): 15648.33
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5083.57
ACD/KOC (pH 7.4): 15648.33
Polar Surface Area: 26 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 253.0±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-009  (Modified Grain method)
    Subcooled liquid VP: 3.94E-007 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):  0.6152
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.839E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -6.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5517
   Biowin2 (Non-Linear Model)     :   0.1959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2072  (months      )
   Biowin4 (Primary Survey Model) :   3.2927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3060
   Biowin6 (MITI Non-Linear Model):   0.1089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0378
 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):  5.25E-005 Pa (3.94E-007 mm Hg)
  Log Koa (Koawin est  ): 11.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0571 
       Octanol/air (Koa) model:  0.0537 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.811 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 362.0327 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.272 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2669.354980 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.85E+004
      Log Koc:  4.767 

 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 = 3.090 (BCF = 1231)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+005  hours   (4666 days)
    Half-Life from Model Lake : 1.222E+006  hours   (5.091E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.000233        0.0102       1000       
   Water     9.54            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  24.4            1.3e+004     0          
     Persistence Time: 2.1e+003 hr

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