ChemSpider 2D Image | Methyl 7-benzoyl-8-(2-methoxy-2-oxoethyl)-4a,7-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenecarboxylate | C28H36O5

Methyl 7-benzoyl-8-(2-methoxy-2-oxoethyl)-4a,7-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenecarboxylate

  • Molecular FormulaC28H36O5
  • Average mass452.582 Da
  • Monoisotopic mass452.256287 Da
  • ChemSpider ID496827

More details:

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

1-Phenanthreneacetic acid, 2-benzoyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-7-(methoxycarbonyl)-2,4b-dimethyl-, methyl ester [ACD/Index Name]
7-Benzoyl-8-(2-méthoxy-2-oxoéthyl)-4a,7-diméthyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodécahydro-2-phénanthrènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 7-benzoyl-8-(2-methoxy-2-oxoethyl)-4a,7-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenecarboxylate [ACD/IUPAC Name]
Methyl-7-benzoyl-8-(2-methoxy-2-oxoethyl)-4a,7-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrencarboxylat [German] [ACD/IUPAC Name]
7-Benzoyl-8-methoxycarbonylmethyl-4a,7-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-phenanthrene-2-carboxylic acid, methyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 229.4±30.2 °C
Index of Refraction: 1.556
Molar Refractivity: 125.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27123.89
ACD/KOC (pH 5.5): 51877.40
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27123.89
ACD/KOC (pH 7.4): 51877.40
Polar Surface Area: 70 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 391.5±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-010  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  0.006837
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010775 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.759E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -7.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6475
   Biowin2 (Non-Linear Model)     :   0.9334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0547  (months      )
   Biowin4 (Primary Survey Model) :   3.3285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5726
   Biowin6 (MITI Non-Linear Model):   0.1215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0676
 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):  6.76E-006 Pa (5.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  22.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.7603 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.34E+005
      Log Koc:  5.127 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.480E-002  L/mol-sec
  Kb Half-Life at pH 8:     230.521  days   
  Kb Half-Life at pH 7:       6.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.258 (BCF = 1813)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.708E+006  hours   (1.128E+005 days)
    Half-Life from Model Lake : 2.954E+007  hours   (1.231E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.00949         1.35         1000       
   Water     2.23            1.44e+003    1000       
   Soil      39.4            2.88e+003    1000       
   Sediment  58.4            1.3e+004     0          
     Persistence Time: 4.54e+003 hr

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