ChemSpider 2D Image | (3beta,5alpha)-20-Oxopregn-16-en-3-yl acetate | C23H34O3

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

  • Molecular FormulaC23H34O3
  • Average mass358.514 Da
  • Monoisotopic mass358.250793 Da
  • ChemSpider ID1387602

  • 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 acetate [ACD/IUPAC Name]
(3β,5α)-20-Oxopregn-16-en-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,5α)-20-oxoprégn-16-én-3-yle [French] [ACD/IUPAC Name]
Pregn-16-en-20-one, 3-(acetyloxy)-, (3β,5α)- [ACD/Index Name]
(3aS,3bR,5aS,7S,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate
(3aS,3bR,5aS,7S,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl acetate
(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 acetate
[(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] acetate
1169-20-6 [RN]
3b-acetoxy-5a-pregn-16-en-20-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02100488 [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: 454.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 195.1±28.8 °C
    Index of Refraction: 1.534
    Molar Refractivity: 101.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 3037.89
    ACD/KOC (pH 5.5): 10824.80
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3037.89
    ACD/KOC (pH 7.4): 10824.80
    Polar Surface Area: 43 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 41.1±5.0 dyne/cm
    Molar Volume: 328.0±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-007  (Modified Grain method)
    Subcooled liquid VP: 4.89E-006 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):  0.206
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39682 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 :   4.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.336E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -4.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3900
   Biowin2 (Non-Linear Model)     :   0.1299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1004  (months      )
   Biowin4 (Primary Survey Model) :   3.2303  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4701
   Biowin6 (MITI Non-Linear Model):   0.0835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2071
 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):  0.000652 Pa (4.89E-006 mm Hg)
  Log Koa (Koawin est  ): 9.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0046 
       Octanol/air (Koa) model:  0.00224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  0.152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.1520 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.198 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): 0.206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.822E+004
      Log Koc:  4.582 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.291 (BCF = 1955)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2739  hours   (114.1 days)
    Half-Life from Model Lake : 3.004E+004  hours   (1252 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.0354          1.89         1000       
   Water     7.59            1.44e+003    1000       
   Soil      58.3            2.88e+003    1000       
   Sediment  34.1            1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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