ChemSpider 2D Image | (3beta,9xi,14xi)-20-Oxopregn-4-ene-3,17-diyl diacetate | C25H36O5

(3β,9ξ,14ξ)-20-Oxopregn-4-ene-3,17-diyl diacetate

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID17460910

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3β,9ξ,14ξ)-20-Oxopregn-4-en-3,17-diyl-diacetat [German] [ACD/IUPAC Name]
(3β,9ξ,14ξ)-20-Oxopregn-4-ene-3,17-diyl diacetate [ACD/IUPAC Name]
Diacétate de (3β,9ξ,14ξ)-20-oxoprégn-4-ène-3,17-diyle [French] [ACD/IUPAC Name]
Pregn-4-en-20-one, 3,17-bis(acetyloxy)-, (3β,9ξ,14ξ)- [ACD/Index Name]
(3S,8R,10R,13S,17R)-17-acetyl-10,13-dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl diacetate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 495.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 211.0±28.8 °C
    Index of Refraction: 1.535
    Molar Refractivity: 113.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2470.34
    ACD/KOC (pH 5.5): 9335.37
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2470.34
    ACD/KOC (pH 7.4): 9335.37
    Polar Surface Area: 70 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 43.9±5.0 dyne/cm
    Molar Volume: 363.0±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.1587
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.440E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3526
   Biowin2 (Non-Linear Model)     :   0.4085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9002  (months      )
   Biowin4 (Primary Survey Model) :   3.2221  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6968
   Biowin6 (MITI Non-Linear Model):   0.2540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4885
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 11.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.0372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.749 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.7553 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.138 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): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.656E+004
      Log Koc:  4.219 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.262E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.582  days   
  Kb Half-Life at pH 7:       1.741  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.071 (BCF = 1178)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.336E+004  hours   (3890 days)
    Half-Life from Model Lake : 1.019E+006  hours   (4.244E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.0233          1.41         1000       
   Water     8.82            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  21.6            1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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