ChemSpider 2D Image | 3-acetoxypregna-5,16-diene-20-one | C23H32O3

3-acetoxypregna-5,16-diene-20-one

  • Molecular FormulaC23H32O3
  • Average mass356.498 Da
  • Monoisotopic mass356.235138 Da
  • ChemSpider ID9079658

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

20-Oxopregna-5,16-dien-3-yl acetate [ACD/IUPAC Name]
20-Oxopregna-5,16-dien-3-yl-acetat [German] [ACD/IUPAC Name]
253-986-1 [EINECS]
3-(Acetyloxy)pregna-5,16-dien-20-one
38521-84-5 [RN]
3-acetoxypregna-5,16-diene-20-one
Acétate de 20-oxoprégna-5,16-dién-3-yle [French] [ACD/IUPAC Name]
Pregna-5,16-dien-20-one, 3-(acetyloxy)- [ACD/Index Name]
3-hydroxypregna-5,16-dien-20-one 3-acetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 200.1±28.8 °C
Index of Refraction: 1.547
Molar Refractivity: 101.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2548.98
ACD/KOC (pH 5.5): 9547.13
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2548.98
ACD/KOC (pH 7.4): 9547.13
Polar Surface Area: 43 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 320.6±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-007  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  0.2506
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53247 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 :   4.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.051E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -4.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3910
   Biowin2 (Non-Linear Model)     :   0.1331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1048  (months      )
   Biowin4 (Primary Survey Model) :   3.2332  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4501
   Biowin6 (MITI Non-Linear Model):   0.0819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2000
 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):  0.000524 Pa (3.93E-006 mm Hg)
  Log Koa (Koawin est  ): 9.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00573 
       Octanol/air (Koa) model:  0.0018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  0.126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.5005 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.681 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.465000 E-17 cm3/molecule-sec
      Half-Life =     0.110 Days (at 7E11 mol/cm3)
      Half-Life =      2.628 Hrs
   Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.822E+004
      Log Koc:  4.582 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.225 (BCF = 1681)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2634  hours   (109.8 days)
    Half-Life from Model Lake : 2.889E+004  hours   (1204 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.93  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       0.0182          0.897        1000       
   Water     8.21            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  31.1            1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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