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

(5α)-20-Oxopregn-16-en-3-yl acetate

  • Molecular FormulaC23H34O3
  • Average mass358.514 Da
  • Monoisotopic mass358.250793 Da
  • ChemSpider ID9957993
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

(5α)-20-Oxopregn-16-en-3-yl acetate [ACD/IUPAC Name]
(5α)-20-Oxopregn-16-en-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (5α)-20-oxoprégn-16-én-3-yle [French] [ACD/IUPAC Name]
Pregn-16-en-20-one, 3-(acetyloxy)-, (5α)- [ACD/Index Name]
(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
[(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
1095233-59-2 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    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
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement