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Search term: MF = 'C_{25}H_{36}O_{6}'
ChemSpider 2D Image | (3beta)-17-Hydroxy-20-oxopregn-5-ene-3,21-diyl diacetate | C25H36O6

(3β)-17-Hydroxy-20-oxopregn-5-ene-3,21-diyl diacetate

  • Molecular FormulaC25H36O6
  • Average mass432.550 Da
  • Monoisotopic mass432.251190 Da
  • ChemSpider ID96660

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β)-17-Hydroxy-20-oxopregn-5-en-3,21-diyl-diacetat [German] [ACD/IUPAC Name]
(3β)-17-Hydroxy-20-oxopregn-5-ene-3,21-diyl diacetate [ACD/IUPAC Name]
222-525-6 [EINECS]
3517-42-8 [RN]
Diacétate de (3β)-17-hydroxy-20-oxoprégn-5-ène-3,21-diyle [French] [ACD/IUPAC Name]
Pregn-5-en-20-one, 3,21-bis(acetyloxy)-17-hydroxy-, (3β)-
Pregn-5-en-20-one, 3,21-bis(acetyloxy)-17-hydroxy-, (3β)- [ACD/Index Name]
[2-[(3S,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
2-((3S,8R,9S,10R,13S,14S,17R)-3-acetoxy-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate
3β,17,21-trihydroxypregn-5-en-20-one 3,21-di(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: 538.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±6.0 kJ/mol
    Flash Point: 175.2±23.6 °C
    Index of Refraction: 1.549
    Molar Refractivity: 114.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.17
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1754.96
    ACD/KOC (pH 5.5): 7308.78
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1754.95
    ACD/KOC (pH 7.4): 7308.72
    Polar Surface Area: 90 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 48.6±5.0 dyne/cm
    Molar Volume: 360.2±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.582
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.983E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -7.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3450
   Biowin2 (Non-Linear Model)     :   0.3550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8648  (months      )
   Biowin4 (Primary Survey Model) :   3.1990  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6982
   Biowin6 (MITI Non-Linear Model):   0.2443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3829
 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):  2E-007 Pa (1.5E-009 mm Hg)
  Log Koa (Koawin est  ): 11.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15 
       Octanol/air (Koa) model:  0.157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5280 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  898.5
      Log Koc:  2.954 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.060E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.894  days   
  Kb Half-Life at pH 7:      38.938  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.932 (BCF = 854.8)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.088E+005  hours   (2.537E+004 days)
    Half-Life from Model Lake : 6.642E+006  hours   (2.768E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0309          1.4          1000       
   Water     10.4            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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