ChemSpider 2D Image | (3beta,16alpha)-16,17-Dimethyl-20-oxopregn-5-en-3-yl acetate | C25H38O3

(3β,16α)-16,17-Dimethyl-20-oxopregn-5-en-3-yl acetate

  • Molecular FormulaC25H38O3
  • Average mass386.567 Da
  • Monoisotopic mass386.282104 Da
  • ChemSpider ID5417199

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,16α)-16,17-Dimethyl-20-oxopregn-5-en-3-yl acetate [ACD/IUPAC Name]
(3β,16α)-16,17-Dimethyl-20-oxopregn-5-en-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,16α)-16,17-diméthyl-20-oxoprégn-5-én-3-yle [French] [ACD/IUPAC Name]
Pregn-5-en-20-one, 3-(acetyloxy)-16,17-dimethyl-, (3β,16α)- [ACD/Index Name]
(3S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
[(3S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
13116-52-4 [RN]

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

ZINC04082367 [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: 464.7±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: 197.2±28.8 °C
    Index of Refraction: 1.529
    Molar Refractivity: 111.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.41
    ACD/LogD (pH 5.5): 5.74
    ACD/BCF (pH 5.5): 13692.60
    ACD/KOC (pH 5.5): 31804.22
    ACD/LogD (pH 7.4): 5.74
    ACD/BCF (pH 7.4): 13692.60
    ACD/KOC (pH 7.4): 31804.22
    Polar Surface Area: 43 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 39.9±5.0 dyne/cm
    Molar Volume: 360.7±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-008  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  0.04415
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.410E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -4.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1927
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8263  (months      )
   Biowin4 (Primary Survey Model) :   3.0364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4354
   Biowin6 (MITI Non-Linear Model):   0.0472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5804
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 10.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.00264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1132 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 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): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.964E+004
      Log Koc:  4.998 

 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 = 3.740 (BCF = 5491)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      861.1  hours   (35.88 days)
    Half-Life from Model Lake :       9558  hours   (398.3 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.0188          1.38         1000       
   Water     3.92            1.44e+003    1000       
   Soil      41.6            2.88e+003    1000       
   Sediment  54.5            1.3e+004     0          
     Persistence Time: 3.39e+003 hr

    Click to predict properties on the Chemicalize site


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