ChemSpider 2D Image | (11alpha)-17-Hydroxy-3,20-dioxopregn-4-ene-11,21-diyl diacetate | C25H34O7

(11α)-17-Hydroxy-3,20-dioxopregn-4-ene-11,21-diyl diacetate

  • Molecular FormulaC25H34O7
  • Average mass446.533 Da
  • Monoisotopic mass446.230438 Da
  • ChemSpider ID17467611

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(11α)-17-Hydroxy-3,20-dioxopregn-4-en-11,21-diyl-diacetat [German] [ACD/IUPAC Name]
(11α)-17-Hydroxy-3,20-dioxopregn-4-ene-11,21-diyl diacetate [ACD/IUPAC Name]
Diacétate de (11α)-17-hydroxy-3,20-dioxoprégn-4-ène-11,21-diyle [French] [ACD/IUPAC Name]
Pregn-4-ene-3,20-dione, 11,21-bis(acetyloxy)-17-hydroxy-, (11α)- [ACD/Index Name]
[2-[(8S,9S,10R,11R,13S,14S,17R)-11-acetyloxy-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
1178-91-2 [RN]
2-((8S,9S,10R,11R,13S,14S,17R)-11-acetoxy-17-hydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 579.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 99.6±6.0 kJ/mol
    Flash Point: 191.3±23.6 °C
    Index of Refraction: 1.556
    Molar Refractivity: 114.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 119.83
    ACD/KOC (pH 5.5): 1070.15
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 119.83
    ACD/KOC (pH 7.4): 1070.14
    Polar Surface Area: 107 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 51.5±5.0 dyne/cm
    Molar Volume: 357.0±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-010 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):  15.17
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2305 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 :   4.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.694E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -10.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3452
   Biowin2 (Non-Linear Model)     :   0.2229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8115  (months      )
   Biowin4 (Primary Survey Model) :   3.1566  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7546
   Biowin6 (MITI Non-Linear Model):   0.2817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6548
 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):  2.01E-008 Pa (1.51E-010 mm Hg)
  Log Koa (Koawin est  ): 13.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  149 
       Octanol/air (Koa) model:  13.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.2051 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.197 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.98
      Log Koc:  1.924 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.028E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.956  days   
  Kb Half-Life at pH 7:      39.562  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.576 (BCF = 37.65)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.047E+009  hours   (1.27E+008 days)
    Half-Life from Model Lake : 3.324E+010  hours   (1.385E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.0133          2.18         1000       
   Water     12              1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.274           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

    Click to predict properties on the Chemicalize site


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