ChemSpider 2D Image | (3beta,5alpha)-20-Oxopregn-16-en-3-yl decanoate | C31H50O3

(3β,5α)-20-Oxopregn-16-en-3-yl decanoate

  • Molecular FormulaC31H50O3
  • Average mass470.727 Da
  • Monoisotopic mass470.376007 Da
  • ChemSpider ID17468315

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,5α)-20-Oxopregn-16-en-3-yl decanoate [ACD/IUPAC Name]
(3β,5α)-20-Oxopregn-16-en-3-yl-decanoat [German] [ACD/IUPAC Name]
Décanoate de (3β,5α)-20-oxoprégn-16-én-3-yle [French] [ACD/IUPAC Name]
Decanoic acid, (3β,5α)-20-oxopregn-16-en-3-yl ester [ACD/Index Name]
(3S,5S,8R,9S,10S,13S,14S)-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 decanoate
[(3S,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate
1263204-80-3 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 551.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 229.5±30.2 °C
    Index of Refraction: 1.520
    Molar Refractivity: 139.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 9.82
    ACD/LogD (pH 5.5): 9.61
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 4005531.75
    ACD/LogD (pH 7.4): 9.61
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 4005531.75
    Polar Surface Area: 43 Å2
    Polarizability: 55.1±0.5 10-24cm3
    Surface Tension: 40.2±5.0 dyne/cm
    Molar Volume: 457.0±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) =  9.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  1.82e-005
       log Kow used: 9.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6345e-005 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 :   3.90E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.032E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.11  (KowWin est)
  Log Kaw used:  -3.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4450
   Biowin2 (Non-Linear Model)     :   0.1608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1507  (months      )
   Biowin4 (Primary Survey Model) :   3.3375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5316
   Biowin6 (MITI Non-Linear Model):   0.0998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3169
 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):  3.2E-006 Pa (2.4E-008 mm Hg)
  Log Koa (Koawin est  ): 12.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2604 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 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): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.362E+006
      Log Koc:  6.729 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.104E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.092  years  
  Kb Half-Life at pH 7:      30.917  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      327.9  hours   (13.66 days)
    Half-Life from Model Lake :       3759  hours   (156.6 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0161          1.76         1000       
   Water     1.37            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.78e+003 hr

    Click to predict properties on the Chemicalize site


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