ChemSpider 2D Image | Testosterone succinate | C23H32O5

Testosterone succinate

  • Molecular FormulaC23H32O5
  • Average mass388.497 Da
  • Monoisotopic mass388.224976 Da
  • ChemSpider ID106489
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

208-305-2 [EINECS]
4-Oxo-4-{[(17β)-3-oxoandrost-4-en-17-yl]oxy}butanoic acid [ACD/IUPAC Name]
4-Oxo-4-{[(17β)-3-oxoandrost-4-en-17-yl]oxy}butansäure [German] [ACD/IUPAC Name]
521-15-3 [RN]
Acide 4-oxo-4-{[(17β)-3-oxoandrost-4-én-17-yl]oxy}butanoïque [French] [ACD/IUPAC Name]
Androst-4-en-3-one, 17-(3-carboxy-1-oxopropoxy)-, (17β)-
Butanedioic acid, mono[(17β)-3-oxoandrost-4-en-17-yl] ester [ACD/Index Name]
Testosterone succinate
17β-(3-Carboxy-1-oxopropoxy)androst-4-en-3-one
17β-Hydroxyandrost-4-en-3-one hydrogen succinate
More...

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

4114I54YIH [DBID]
AIDS070520 [DBID]
AIDS-070520 [DBID]
BRN 3171751 [DBID]
UNII:4114I54YIH [DBID]
UNII-4114I54YIH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 555.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 91.5±6.0 kJ/mol
Flash Point: 189.1±23.6 °C
Index of Refraction: 1.558
Molar Refractivity: 103.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 23.94
ACD/KOC (pH 5.5): 161.32
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.57
Polar Surface Area: 81 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 321.6±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-010  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  3.304
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1523 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 :   2.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.699E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -10.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4484
   Biowin2 (Non-Linear Model)     :   0.1564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6476
   Biowin6 (MITI Non-Linear Model):   0.2356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8486
 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):  5.27E-006 Pa (3.95E-008 mm Hg)
  Log Koa (Koawin est  ): 14.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  27.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3571 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.218 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): 0.966 (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 :  6.974E-002  L/mol-sec
  Kb Half-Life at pH 8:     115.022  days   
  Kb Half-Life at pH 7:       3.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.084E+008  hours   (2.118E+007 days)
    Half-Life from Model Lake : 5.546E+009  hours   (2.311E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.000521        2.21         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.71            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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