ChemSpider 2D Image | (3alpha,16beta,20S)-20-Methyl-21-oxo-16,21-epoxypregn-5-ene-3,20-diyl diacetate | C26H36O6

(3α,16β,20S)-20-Methyl-21-oxo-16,21-epoxypregn-5-ene-3,20-diyl diacetate

  • Molecular FormulaC26H36O6
  • Average mass444.560 Da
  • Monoisotopic mass444.251190 Da
  • ChemSpider ID17467606

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,16β,20S)-20-Methyl-21-oxo-16,21-epoxypregn-5-en-3,20-diyl-diacetat [German] [ACD/IUPAC Name]
(3α,16β,20S)-20-Methyl-21-oxo-16,21-epoxypregn-5-ene-3,20-diyl diacetate [ACD/IUPAC Name]
Diacétate de (3α,16β,20S)-20-méthyl-21-oxo-16,21-époxyprégn-5-ène-3,20-diyle [French] [ACD/IUPAC Name]
Pregn-5-en-21-one, 3,20-bis(acetyloxy)-16,21-epoxy-20-methyl-, (3α,16β,20S)- [ACD/Index Name]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 548.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 234.0±30.2 °C
    Index of Refraction: 1.552
    Molar Refractivity: 117.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1894.47
    ACD/KOC (pH 5.5): 7720.08
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1894.47
    ACD/KOC (pH 7.4): 7720.08
    Polar Surface Area: 79 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 46.8±5.0 dyne/cm
    Molar Volume: 367.5±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-010  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  1.668
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.806E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -5.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5066
   Biowin2 (Non-Linear Model)     :   0.9773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0010  (months      )
   Biowin4 (Primary Survey Model) :   3.4329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8446
   Biowin6 (MITI Non-Linear Model):   0.3168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7258
 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):  5.69E-006 Pa (4.27E-008 mm Hg)
  Log Koa (Koawin est  ): 9.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.527 
       Octanol/air (Koa) model:  0.000716 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.0542 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.9692 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.126 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): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.424E+005
      Log Koc:  5.974 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.992 (BCF = 98.09)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.659E+004  hours   (1941 days)
    Half-Life from Model Lake : 5.084E+005  hours   (2.118E+004 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       0.0374          1.4          1000       
   Water     14              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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