ChemSpider 2D Image | (3alpha,16beta)-16,17-Dihydroxy-20-oxopregnan-3-yl acetate | C23H36O5

(3α,16β)-16,17-Dihydroxy-20-oxopregnan-3-yl acetate

  • Molecular FormulaC23H36O5
  • Average mass392.529 Da
  • Monoisotopic mass392.256287 Da
  • ChemSpider ID17468022

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3α,16β)-16,17-Dihydroxy-20-oxopregnan-3-yl acetate [ACD/IUPAC Name]
(3α,16β)-16,17-Dihydroxy-20-oxopregnan-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3α,16β)-16,17-dihydroxy-20-oxoprégnan-3-yle [French] [ACD/IUPAC Name]
Pregnan-20-one, 3-(acetyloxy)-16,17-dihydroxy-, (3α,16β)- [ACD/Index Name]
(3R,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-16,17-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
[(3R,8R,9S,10S,13S,14S,16S,17S)-17-acetyl-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
1262303-83-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 494.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±6.0 kJ/mol
    Flash Point: 161.9±19.4 °C
    Index of Refraction: 1.550
    Molar Refractivity: 105.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 307.45
    ACD/KOC (pH 5.5): 2100.63
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 307.44
    ACD/KOC (pH 7.4): 2100.61
    Polar Surface Area: 84 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 49.1±5.0 dyne/cm
    Molar Volume: 330.5±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-012  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  0.5252
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.36 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.690E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -6.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3486
   Biowin2 (Non-Linear Model)     :   0.0478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9730  (months      )
   Biowin4 (Primary Survey Model) :   3.1573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6039
   Biowin6 (MITI Non-Linear Model):   0.1060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2956
 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):  7.04E-008 Pa (5.28E-010 mm Hg)
  Log Koa (Koawin est  ): 11.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.6 
       Octanol/air (Koa) model:  0.0415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.768 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2370 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  91.17
      Log Koc:  1.960 

 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 = 2.737 (BCF = 545.6)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.782E+005  hours   (1.159E+004 days)
    Half-Life from Model Lake : 3.035E+006  hours   (1.265E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.0941          5.11         1000       
   Water     10.9            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  9.84            1.3e+004     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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