ChemSpider 2D Image | (3beta,9xi,14xi)-3-Hydroxy-20-oxopregn-4-en-17-yl acetate | C23H34O4

(3β,9ξ,14ξ)-3-Hydroxy-20-oxopregn-4-en-17-yl acetate

  • Molecular FormulaC23H34O4
  • Average mass374.514 Da
  • Monoisotopic mass374.245697 Da
  • ChemSpider ID17467247

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3β,9ξ,14ξ)-3-Hydroxy-20-oxopregn-4-en-17-yl acetate [ACD/IUPAC Name]
(3β,9ξ,14ξ)-3-Hydroxy-20-oxopregn-4-en-17-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,9ξ,14ξ)-3-hydroxy-20-oxoprégn-4-én-17-yle [French] [ACD/IUPAC Name]
Pregn-4-en-20-one, 17-(acetyloxy)-3-hydroxy-, (3β,9ξ,14ξ)- [ACD/Index Name]
(3S,8R,10R,13S,17R)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 488.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±6.0 kJ/mol
    Flash Point: 161.5±22.2 °C
    Index of Refraction: 1.550
    Molar Refractivity: 103.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 743.23
    ACD/KOC (pH 5.5): 3951.41
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 743.23
    ACD/KOC (pH 7.4): 3951.41
    Polar Surface Area: 64 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 45.8±5.0 dyne/cm
    Molar Volume: 325.1±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-010  (Modified Grain method)
    Subcooled liquid VP: 9.82E-009 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):  6.744
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -8.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3572
   Biowin2 (Non-Linear Model)     :   0.0609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0129  (months      )
   Biowin4 (Primary Survey Model) :   3.1833  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6388
   Biowin6 (MITI Non-Linear Model):   0.2100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4480
 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):  1.31E-006 Pa (9.82E-009 mm Hg)
  Log Koa (Koawin est  ): 11.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29 
       Octanol/air (Koa) model:  0.237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3869 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1851
      Log Koc:  3.267 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.297 (BCF = 198.2)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.752E+006  hours   (2.396E+005 days)
    Half-Life from Model Lake : 6.274E+007  hours   (2.614E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.0267          1.38         1000       
   Water     12.1            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  2.76            1.3e+004     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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