ChemSpider 2D Image | (3beta,9xi,14xi,16alpha)-3,17-Dihydroxy-16-methyl-20-oxopregn-5-en-21-yl acetate | C24H36O5

(3β,9ξ,14ξ,16α)-3,17-Dihydroxy-16-methyl-20-oxopregn-5-en-21-yl acetate

  • Molecular FormulaC24H36O5
  • Average mass404.540 Da
  • Monoisotopic mass404.256287 Da
  • ChemSpider ID17466411
  • defined stereocentres - 6 of 8 defined stereocentres


More details:






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

(3β,9ξ,14ξ,16α)-3,17-Dihydroxy-16-methyl-20-oxopregn-5-en-21-yl acetate [ACD/IUPAC Name]
(3β,9ξ,14ξ,16α)-3,17-Dihydroxy-16-methyl-20-oxopregn-5-en-21-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,9ξ,14ξ,16α)-3,17-dihydroxy-16-méthyl-20-oxoprégn-5-én-21-yle [French] [ACD/IUPAC Name]
Pregn-5-en-20-one, 21-(acetyloxy)-3,17-dihydroxy-16-methyl-, (3β,9ξ,14ξ,16α)- [ACD/Index Name]
2-((3S,8R,10R,13S,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate
C24H36O5

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.8±6.0 kJ/mol
Flash Point: 178.1±23.6 °C
Index of Refraction: 1.560
Molar Refractivity: 109.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1131.48
ACD/KOC (pH 5.5): 5338.28
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1131.48
ACD/KOC (pH 7.4): 5338.24
Polar Surface Area: 84 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 339.2±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-012  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  0.3843
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.895E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -5.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3429
   Biowin2 (Non-Linear Model)     :   0.0407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9465  (months      )
   Biowin4 (Primary Survey Model) :   3.1399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5916
   Biowin6 (MITI Non-Linear Model):   0.1064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2625
 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):  2.29E-008 Pa (1.72E-010 mm Hg)
  Log Koa (Koawin est  ): 10.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  131 
       Octanol/air (Koa) model:  0.00512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.29 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.4581 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.1
      Log Koc:  2.226 

 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 = 2.792 (BCF = 619.7)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.894E+004  hours   (1206 days)
    Half-Life from Model Lake : 3.158E+005  hours   (1.316E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0314          1.33         1000       
   Water     11.4            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 1.9e+003 hr




                    

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