ChemSpider 2D Image | 4-Oxo-4-{[(3beta,5beta,8alpha,10alpha,14beta)-17-oxoandrostan-3-yl]oxy}butanoate | C23H33O5

4-Oxo-4-{[(3β,5β,8α,10α,14β)-17-oxoandrostan-3-yl]oxy}butanoate

  • Molecular FormulaC23H33O5
  • Average mass389.506 Da
  • Monoisotopic mass389.233337 Da
  • ChemSpider ID1381423

  • Charge - Charge

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

4-Oxo-4-{[(3β,5β,8α,10α,14β)-17-oxoandrostan-3-yl]oxy}butanoat [German] [ACD/IUPAC Name]
4-Oxo-4-{[(3β,5β,8α,10α,14β)-17-oxoandrostan-3-yl]oxy}butanoate [ACD/IUPAC Name]
4-Oxo-4-{[(3β,5β,8α,10α,14β)-17-oxoandrostan-3-yl]oxy}butanoate [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(3β,5β,8α,10α,14β)-17-oxoandrostan-3-yl] ester, ion(1-) [ACD/Index Name]

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

ZINC02087663 [DBID]

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

Density:
Boiling Point: 536.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 89.0±6.0 kJ/mol
Flash Point: 180.4±23.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 40.87
ACD/KOC (pH 5.5): 237.04
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.78
Polar Surface Area: 84 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-010  (Modified Grain method)
    Subcooled liquid VP: 4.95E-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):  4.788
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.117E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -9.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4475
   Biowin2 (Non-Linear Model)     :   0.1527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6676
   Biowin6 (MITI Non-Linear Model):   0.2392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8557
 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):  6.6E-006 Pa (4.95E-008 mm Hg)
  Log Koa (Koawin est  ): 13.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  9.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6651 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2259
      Log Koc:  3.354 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.201E-002  L/mol-sec
  Kb Half-Life at pH 8:       0.998  years  
  Kb Half-Life at pH 7:       9.977  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.822E+008  hours   (1.176E+007 days)
    Half-Life from Model Lake : 3.079E+009  hours   (1.283E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.000761        6.16         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.73            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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