ChemSpider 2D Image | Acetomepregenol | C26H36O5

Acetomepregenol

  • Molecular FormulaC26H36O5
  • Average mass428.561 Da
  • Monoisotopic mass428.256287 Da
  • ChemSpider ID170630

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β)-6-Methyl-20-oxopregna-4,6-dien-3,17-diyl-diacetat [German] [ACD/IUPAC Name]
(3β)-6-Methyl-20-oxopregna-4,6-diene-3,17-diyl diacetate [ACD/IUPAC Name]
3116-07-2 [RN]
Acetomepregenol
Diacétate de (3β)-6-méthyl-20-oxoprégna-4,6-diène-3,17-diyle [French] [ACD/IUPAC Name]
Pregna-4,6-dien-20-one, 3,17-bis(acetyloxy)-6-methyl-, (3β)- [ACD/Index Name]
(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl diacetate
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-acetyloxy-6,10,13-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
[(3S,8R,9S,10R,13S,14S,17R)-3-acetoxy-17-acetyl-6,10,13-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
[(3S,8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-ethanoyl-6,10,13-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1JI0G99BDO [DBID]
UNII:1JI0G99BDO [DBID]
UNII-1JI0G99BDO [DBID]
ZINC04082572 [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: 511.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 217.6±30.2 °C
    Index of Refraction: 1.543
    Molar Refractivity: 117.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2758.50
    ACD/KOC (pH 5.5): 10102.51
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2758.50
    ACD/KOC (pH 7.4): 10102.51
    Polar Surface Area: 70 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 43.9±5.0 dyne/cm
    Molar Volume: 372.3±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-008  (Modified Grain method)
    Subcooled liquid VP: 5.48E-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):  0.06944
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -6.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3469
   Biowin2 (Non-Linear Model)     :   0.3680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8737  (months      )
   Biowin4 (Primary Survey Model) :   3.2048  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6282
   Biowin6 (MITI Non-Linear Model):   0.1360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4016
 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):  7.31E-005 Pa (5.48E-007 mm Hg)
  Log Koa (Koawin est  ): 11.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0411 
       Octanol/air (Koa) model:  0.0708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.597 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  0.85 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.7544 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.236 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.738E+004
      Log Koc:  4.437 

 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 = 3.327 (BCF = 2124)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.417E+004  hours   (3507 days)
    Half-Life from Model Lake : 9.184E+005  hours   (3.827E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.00208         0.109        1000       
   Water     7.28            1.44e+003    1000       
   Soil      56.4            2.88e+003    1000       
   Sediment  36.3            1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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