ChemSpider 2D Image | (5alpha,9xi,14xi)-17-Hydroxy-3,20-dioxopregnan-21-yl acetate | C23H34O5

(5α,9ξ,14ξ)-17-Hydroxy-3,20-dioxopregnan-21-yl acetate

  • Molecular FormulaC23H34O5
  • Average mass390.513 Da
  • Monoisotopic mass390.240631 Da
  • ChemSpider ID17460492
  • defined stereocentres - 5 of 7 defined stereocentres


More details:






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

(5α,9ξ,14ξ)-17-Hydroxy-3,20-dioxopregnan-21-yl acetate [ACD/IUPAC Name]
(5α,9ξ,14ξ)-17-Hydroxy-3,20-dioxopregnan-21-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (5α,9ξ,14ξ)-17-hydroxy-3,20-dioxoprégnan-21-yle [French] [ACD/IUPAC Name]
Pregnane-3,20-dione, 21-(acetyloxy)-17-hydroxy-, (5α,9ξ,14ξ)- [ACD/Index Name]
2-((5S,8R,10S,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate
C23H34O5

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.2±6.0 kJ/mol
Flash Point: 173.4±23.6 °C
Index of Refraction: 1.533
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 274.57
ACD/KOC (pH 5.5): 1937.30
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 274.57
ACD/KOC (pH 7.4): 1937.29
Polar Surface Area: 81 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 333.8±3.0 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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-011  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  17.74
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.604E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -7.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1977
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7951  (months      )
   Biowin4 (Primary Survey Model) :   3.0085  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6104
   Biowin6 (MITI Non-Linear Model):   0.2076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9136
 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):  2.05E-007 Pa (1.54E-009 mm Hg)
  Log Koa (Koawin est  ): 11.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.6 
       Octanol/air (Koa) model:  0.038 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2424 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  187.8
      Log Koc:  2.274 

 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 = 1.830 (BCF = 67.55)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.757E+006  hours   (1.565E+005 days)
    Half-Life from Model Lake : 4.098E+007  hours   (1.708E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.115           6.71         1000       
   Water     13              1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.659           1.3e+004     0          
     Persistence Time: 1.88e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement