ChemSpider 2D Image | (3alpha,5alpha,9xi,14xi)-20-Oxopregn-16-en-3-yl 4-methylpentanoate | C27H42O3

(3α,5α,9ξ,14ξ)-20-Oxopregn-16-en-3-yl 4-methylpentanoate

  • Molecular FormulaC27H42O3
  • Average mass414.621 Da
  • Monoisotopic mass414.313385 Da
  • ChemSpider ID17466880

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3α,5α,9ξ,14ξ)-20-Oxopregn-16-en-3-yl 4-methylpentanoate [ACD/IUPAC Name]
(3α,5α,9ξ,14ξ)-20-Oxopregn-16-en-3-yl-4-methylpentanoat [German] [ACD/IUPAC Name]
4-Méthylpentanoate de (3α,5α,9ξ,14ξ)-20-oxoprégn-16-én-3-yle [French] [ACD/IUPAC Name]
Pentanoic acid, 4-methyl-, (3α,5α,9ξ,14ξ)-20-oxopregn-16-en-3-yl ester [ACD/Index Name]
(3R,5S,8R,10S,13S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl 4-methylpentanoate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 500.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 211.5±30.2 °C
    Index of Refraction: 1.525
    Molar Refractivity: 120.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.51
    ACD/LogD (pH 5.5): 6.48
    ACD/BCF (pH 5.5): 49738.37
    ACD/KOC (pH 5.5): 80070.74
    ACD/LogD (pH 7.4): 6.48
    ACD/BCF (pH 7.4): 49738.37
    ACD/KOC (pH 7.4): 80070.74
    Polar Surface Area: 43 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 40.0±5.0 dyne/cm
    Molar Volume: 393.2±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-008  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  0.002258
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.165E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3633
   Biowin2 (Non-Linear Model)     :   0.0630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9764  (months      )
   Biowin4 (Primary Survey Model) :   3.1494  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3518
   Biowin6 (MITI Non-Linear Model):   0.0378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4005
 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):  6.99E-005 Pa (5.24E-007 mm Hg)
  Log Koa (Koawin est  ): 11.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  0.056 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  0.817 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5998 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.884E+005
      Log Koc:  5.589 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.563E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.405  years  
  Kb Half-Life at pH 7:      14.054  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.708 (BCF = 5.109e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      948.3  hours   (39.51 days)
    Half-Life from Model Lake : 1.052E+004  hours   (438.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0175          1.83         1000       
   Water     1.53            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.3            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

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