ChemSpider 2D Image | 4-{[(17beta)-17-Hydroxy-3-oxoandrost-4-en-19-yl]oxy}-4-oxobutanoic acid | C23H32O6

4-{[(17β)-17-Hydroxy-3-oxoandrost-4-en-19-yl]oxy}-4-oxobutanoic acid

  • Molecular FormulaC23H32O6
  • Average mass404.497 Da
  • Monoisotopic mass404.219879 Da
  • ChemSpider ID149918

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

4-{[(17β)-17-Hydroxy-3-oxoandrost-4-en-19-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(17β)-17-Hydroxy-3-oxoandrost-4-en-19-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(17β)-17-hydroxy-3-oxoandrost-4-én-19-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(17β)-17-hydroxy-3-oxoandrost-4-en-19-yl] ester [ACD/Index Name]
56101-27-0 [RN]
Androst-4-en-3-one, 19-(3-carboxy-1-oxopropoxy)-17-hydroxy-, (17β)-
t-19-h
Testosterone-19-hemisuccinate
Testosterone-19-succinate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 600.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.6±6.0 kJ/mol
Flash Point: 205.8±25.0 °C
Index of Refraction: 1.574
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 3.82
ACD/KOC (pH 5.5): 43.89
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 318.8±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-013  (Modified Grain method)
    Subcooled liquid VP: 1.75E-011 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):  151.7
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.035E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -14.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5995
   Biowin2 (Non-Linear Model)     :   0.3112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8102
   Biowin6 (MITI Non-Linear Model):   0.4440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6103
 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):  2.33E-009 Pa (1.75E-011 mm Hg)
  Log Koa (Koawin est  ): 17.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+003 
       Octanol/air (Koa) model:  2.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7369 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  129.5
      Log Koc:  2.112 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.919E-002  L/mol-sec
  Kb Half-Life at pH 8:     274.778  days   
  Kb Half-Life at pH 7:       7.523  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.42E+013  hours   (5.919E+011 days)
    Half-Life from Model Lake :  1.55E+014  hours   (6.457E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       5.18e-005       2.12         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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