ChemSpider 2D Image | (3β,16α)-21-(Acetyloxy)-3-hydroxy-16-methylpregn-5-en-20-one | C24H36O4

(3β,16α)-21-(Acetyloxy)-3-hydroxy-16-methylpregn-5-en-20-one

  • Molecular FormulaC24H36O4
  • Average mass388.540 Da
  • Monoisotopic mass388.261353 Da
  • ChemSpider ID92148
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3β,16α)-21-(Acetyloxy)-3-hydroxy-16-methylpregn-5-en-20-one
(3β,16α)-3-Hydroxy-16-methyl-20-oxopregn-5-en-21-yl acetate [ACD/IUPAC Name]
(3β,16α)-3-Hydroxy-16-methyl-20-oxopregn-5-en-21-yl-acetat [German] [ACD/IUPAC Name]
1173-09-7 [RN]
214-633-7 [EINECS]
Acétate de (3β,16α)-3-hydroxy-16-méthyl-20-oxoprégn-5-én-21-yle [French] [ACD/IUPAC Name]
Pregn-5-en-20-one, 21-(acetyloxy)-3-hydroxy-16-methyl-, (3β,16α)- [ACD/Index Name]
1190-31-4 [RN]
3β,21-DIHYDROXY-16A-METHYLPREGN-5-EN-20-ONE 21-ACETATE
3β,21-dihydroxy-16α-methylpregn-5-en-20-one 21-acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 506.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.3±6.0 kJ/mol
Flash Point: 166.1±23.6 °C
Index of Refraction: 1.545
Molar Refractivity: 108.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2264.49
ACD/KOC (pH 5.5): 8771.71
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2264.49
ACD/KOC (pH 7.4): 8771.71
Polar Surface Area: 64 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 342.1±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-011  (Modified Grain method)
    Subcooled liquid VP: 3.64E-009 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):  2.26
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -7.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5344
   Biowin2 (Non-Linear Model)     :   0.2296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1940  (months      )
   Biowin4 (Primary Survey Model) :   3.3165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5840
   Biowin6 (MITI Non-Linear Model):   0.1002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8889
 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):  4.85E-007 Pa (3.64E-009 mm Hg)
  Log Koa (Koawin est  ): 12.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18 
       Octanol/air (Koa) model:  0.515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.7270 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3525
      Log Koc:  3.547 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.648 (BCF = 444.2)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.422E+006  hours   (1.842E+005 days)
    Half-Life from Model Lake : 4.824E+007  hours   (2.01E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0299          1.33         1000       
   Water     11.8            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  8.17            1.3e+004     0          
     Persistence Time: 1.88e+003 hr




                    

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