ChemSpider 2D Image | (3beta,5alpha,16beta)-17-Hydroxy-16-methyl-20-oxopregn-9(11)-ene-3,21-diyl diacetate | C26H38O6

(3β,5α,16β)-17-Hydroxy-16-methyl-20-oxopregn-9(11)-ene-3,21-diyl diacetate

  • Molecular FormulaC26H38O6
  • Average mass446.576 Da
  • Monoisotopic mass446.266846 Da
  • ChemSpider ID164323
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3β,5α,16β)-17-Hydroxy-16-methyl-20-oxopregn-9(11)-en-3,21-diyl-diacetat [German] [ACD/IUPAC Name]
(3β,5α,16β)-17-Hydroxy-16-methyl-20-oxopregn-9(11)-ene-3,21-diyl diacetate [ACD/IUPAC Name]
Diacétate de (3β,5α,16β)-17-hydroxy-16-méthyl-20-oxoprégn-9(11)-ène-3,21-diyle [French] [ACD/IUPAC Name]
Pregn-9(11)-en-20-one, 3,21-bis(acetyloxy)-17-hydroxy-16-methyl-, (3β,5α,16β)- [ACD/Index Name]
16 SS-METHYL-5 A-δ 9(11)-PREGNENE-3 SS,17 A,21-TRIOL-20-ONE-3 SS,21-DIACETATE
16β-Methyl-5α-δ 9(11)-pregnene-3β,17α,21-triol-20-one-3β,21-diacetate
50633-44-8 [RN]
Mdpgto-3,21

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 544.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.6±6.0 kJ/mol
Flash Point: 174.8±23.6 °C
Index of Refraction: 1.545
Molar Refractivity: 119.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4908.68
ACD/KOC (pH 5.5): 15261.08
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4908.64
ACD/KOC (pH 7.4): 15260.96
Polar Surface Area: 90 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 377.0±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-011  (Modified Grain method)
    Subcooled liquid VP: 8.43E-010 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):  0.209
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13489 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-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.189E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -6.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3383
   Biowin2 (Non-Linear Model)     :   0.3108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8338  (months      )
   Biowin4 (Primary Survey Model) :   3.1788  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6496
   Biowin6 (MITI Non-Linear Model):   0.1323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3030
 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):  1.12E-007 Pa (8.43E-010 mm Hg)
  Log Koa (Koawin est  ): 12.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.7 
       Octanol/air (Koa) model:  0.305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3729 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1504
      Log Koc:  3.177 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.028E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.956  days   
  Kb Half-Life at pH 7:      39.562  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.253 (BCF = 1792)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.669E+005  hours   (1.945E+004 days)
    Half-Life from Model Lake : 5.094E+006  hours   (2.122E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.0255          1.38         1000       
   Water     7.85            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  31.7            1.3e+004     0          
     Persistence Time: 2.41e+003 hr




                    

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