ChemSpider 2D Image | 17-Hydroxy-3-oxopregn-4-ene-20,21-diyl diacetate | C25H36O6

17-Hydroxy-3-oxopregn-4-ene-20,21-diyl diacetate

  • Molecular FormulaC25H36O6
  • Average mass432.550 Da
  • Monoisotopic mass432.251190 Da
  • ChemSpider ID277087

More details:

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

17-Hydroxy-3-oxopregn-4-en-20,21-diyl-diacetat [German] [ACD/IUPAC Name]
17-Hydroxy-3-oxopregn-4-ene-20,21-diyl diacetate [ACD/IUPAC Name]
Diacétate de 17-hydroxy-3-oxoprégn-4-ène-20,21-diyle [French] [ACD/IUPAC Name]
Pregn-4-en-3-one, 20,21-bis(acetyloxy)-17-hydroxy- [ACD/Index Name]
20-(Acetyloxy)-17-hydroxy-3-oxopregn-4-en-21-yl acetate
4-Pregnene-17α,20β,21-triol-3-one 20,21-diacetate
6424-28-8 [RN]
Pregn-4-en-3-one, 17,20β,21-trihydroxy-, 20,21-diacetate
Pregn-4-en-3-one, 20,21-bis(acetyloxy)-17-hydroxy-, (20R)- [ACD/Index Name]

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

NSC226892 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.9±6.0 kJ/mol
Flash Point: 178.3±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: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 258.48
ACD/KOC (pH 5.5): 1855.31
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.48
ACD/KOC (pH 7.4): 1855.31
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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-011  (Modified Grain method)
    Subcooled liquid VP: 9.56E-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):  11.01
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.675 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 :   3.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.891E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -11.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.062
      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)    :   0.6351
   Biowin6 (MITI Non-Linear Model):   0.2499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5882
 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):  1.27E-007 Pa (9.56E-010 mm Hg)
  Log Koa (Koawin est  ): 15.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.5 
       Octanol/air (Koa) model:  283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.0740 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.078 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): 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 :  2.660E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.156  days   
  Kb Half-Life at pH 7:     301.563  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.781 (BCF = 60.33)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.459E+010  hours   (1.441E+009 days)
    Half-Life from Model Lake : 3.774E+011  hours   (1.572E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.000206        1.98         1000       
   Water     9.88            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.422           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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