ChemSpider 2D Image | Methyl 2-(3,12-diacetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoate | C27H42O6

Methyl 2-(3,12-diacetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoate

  • Molecular FormulaC27H42O6
  • Average mass462.619 Da
  • Monoisotopic mass462.298126 Da
  • ChemSpider ID276675

More details:

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

2-(3,12-Diacétoxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-(3,12-diacetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoate [ACD/IUPAC Name]
Methyl-2-(3,12-diacetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoat [German] [ACD/IUPAC Name]
Pregnane-20-carboxylic acid, 3,12-bis(acetyloxy)-, methyl ester, (3α,5β,12α,20S)-

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

NSC224328 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 212.8±26.0 °C
Index of Refraction: 1.518
Molar Refractivity: 124.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9166.89
ACD/KOC (pH 5.5): 23864.26
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9166.89
ACD/KOC (pH 7.4): 23864.26
Polar Surface Area: 79 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 410.0±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  0.01
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-008  atm-m3/mole
   Group Method:   4.35E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.792E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -6.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6820
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1732  (months      )
   Biowin4 (Primary Survey Model) :   3.5603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6990
   Biowin6 (MITI Non-Linear Model):   0.1557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6441
 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):  5.05E-005 Pa (3.79E-007 mm Hg)
  Log Koa (Koawin est  ): 12.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0594 
       Octanol/air (Koa) model:  0.502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.682 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6737 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.804E+006
      Log Koc:  6.256 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.066E-001  L/mol-sec
  Kb Half-Life at pH 8:      75.285  days   
  Kb Half-Life at pH 7:       2.061  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.892 (BCF = 7802)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.895E+007  hours   (1.206E+006 days)
    Half-Life from Model Lake : 3.158E+008  hours   (1.316E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.000426        7            1000       
   Water     2.5             1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  46.6            1.3e+004     0          
     Persistence Time: 5.15e+003 hr

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