ChemSpider 2D Image | (5alpha,17alpha)-3,20-Dioxopregnan-21-yl acetate | C23H34O4

(5α,17α)-3,20-Dioxopregnan-21-yl acetate

  • Molecular FormulaC23H34O4
  • Average mass374.514 Da
  • Monoisotopic mass374.245697 Da
  • ChemSpider ID1405374

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5α,17α)-3,20-Dioxopregnan-21-yl acetate [ACD/IUPAC Name]
(5α,17α)-3,20-Dioxopregnan-21-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (5α,17α)-3,20-dioxoprégnan-21-yle [French] [ACD/IUPAC Name]
Pregnane-3,20-dione, 21-(acetyloxy)-, (5α,17α)- [ACD/Index Name]

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

ZINC02137595 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 209.6±27.4 °C
Index of Refraction: 1.516
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 713.18
ACD/KOC (pH 5.5): 3836.37
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 713.18
ACD/KOC (pH 7.4): 3836.37
Polar Surface Area: 60 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 338.4±3.0 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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-008  (Modified Grain method)
    Subcooled liquid VP: 7.9E-007 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):  4.474
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-009  atm-m3/mole
   Group Method:   7.39E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -7.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3892
   Biowin2 (Non-Linear Model)     :   0.0703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0425  (months      )
   Biowin4 (Primary Survey Model) :   3.1850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6028
   Biowin6 (MITI Non-Linear Model):   0.1968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5399
 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):  0.000105 Pa (7.9E-007 mm Hg)
  Log Koa (Koawin est  ): 10.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0285 
       Octanol/air (Koa) model:  0.00959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.507 
       Mackay model           :  0.695 
       Octanol/air (Koa) model:  0.434 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5112 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3985
      Log Koc:  3.600 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.998 (BCF = 99.52)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.723E+005  hours   (2.384E+004 days)
    Half-Life from Model Lake : 6.243E+006  hours   (2.601E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.0195          6.5          1000       
   Water     9.78            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.842           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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