ChemSpider 2D Image | (3alpha,5alpha)-20-Oxopregnane-3,17,21-triyl triacetate | C27H40O7

(3α,5α)-20-Oxopregnane-3,17,21-triyl triacetate

  • Molecular FormulaC27H40O7
  • Average mass476.602 Da
  • Monoisotopic mass476.277405 Da
  • ChemSpider ID17467286

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3α,5α)-20-Oxopregnan-3,17,21-triyl-triacetat [German] [ACD/IUPAC Name]
(3α,5α)-20-Oxopregnane-3,17,21-triyl triacetate [ACD/IUPAC Name]
Pregnan-20-one, 3,17,21-tris(acetyloxy)-, (3α,5α)- [ACD/Index Name]
Triacétate de (3α,5α)-20-oxoprégnane-3,17,21-triyle [French] [ACD/IUPAC Name]
(3R,5S,8R,9S,10S,13S,14S,17R)-17-(2-acetoxyacetyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl diacetate
[2-[(3R,5S,8R,9S,10S,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
950169-38-7 [RN]
acetic acid (3R,5S,8R,9S,10S,13S,14S,17R)-17-acetoxy-17-(2-acetoxy-acetyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL393402/

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 539.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 227.2±26.0 °C
    Index of Refraction: 1.526
    Molar Refractivity: 124.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.15
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4413.80
    ACD/KOC (pH 5.5): 14143.29
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4413.80
    ACD/KOC (pH 7.4): 14143.29
    Polar Surface Area: 96 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 45.7±5.0 dyne/cm
    Molar Volume: 405.4±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-009  (Modified Grain method)
    Subcooled liquid VP: 8.05E-008 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):  0.02359
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.067E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -8.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4982
   Biowin2 (Non-Linear Model)     :   0.9457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9077  (months      )
   Biowin4 (Primary Survey Model) :   3.3644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9372
   Biowin6 (MITI Non-Linear Model):   0.5358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2977
 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):  1.07E-005 Pa (8.05E-008 mm Hg)
  Log Koa (Koawin est  ): 13.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  7.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0817 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.683E+005
      Log Koc:  5.226 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.123E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.778  days   
  Kb Half-Life at pH 7:      37.783  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.476 (BCF = 2993)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.145E+006  hours   (2.561E+005 days)
    Half-Life from Model Lake : 6.704E+007  hours   (2.793E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.00914         7.76         1000       
   Water     4.5             1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  33              1.3e+004     0          
     Persistence Time: 3.99e+003 hr

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