ChemSpider 2D Image | Testosterone valerate | C24H36O3

Testosterone valerate

  • Molecular FormulaC24H36O3
  • Average mass372.541 Da
  • Monoisotopic mass372.266449 Da
  • ChemSpider ID92468
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17β)-3-Oxoandrost-4-en-17-yl valerate [ACD/IUPAC Name]
(17β)-3-Oxoandrost-4-en-17-ylvalerat [German] [ACD/IUPAC Name]
221-514-3 [EINECS]
3129-43-9 [RN]
7SF23403A0
androst-4-en-17β-ol-3-one 17β-valerate
Pentanoic acid, (17β)-3-oxoandrost-4-en-17-yl ester [ACD/Index Name]
Testosterone 17-Valerate
testosterone pentanoate
Testosterone valerate [Wiki]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 479.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 205.5±28.8 °C
Index of Refraction: 1.533
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3981.25
ACD/KOC (pH 5.5): 13136.75
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3981.25
ACD/KOC (pH 7.4): 13136.75
Polar Surface Area: 43 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 41.6±5.0 dyne/cm
Molar Volume: 343.6±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-008  (Modified Grain method)
    Subcooled liquid VP: 1.19E-006 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):  0.05576
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.077E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -4.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4918
   Biowin2 (Non-Linear Model)     :   0.4359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5638
   Biowin6 (MITI Non-Linear Model):   0.1975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4067
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 10.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.00628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  0.334 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.7046 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 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): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.238E+004
      Log Koc:  4.916 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     162.025  days   
  Kb Half-Life at pH 7:       4.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.726 (BCF = 5320)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2106  hours   (87.77 days)
    Half-Life from Model Lake : 2.314E+004  hours   (964.2 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.0439          2.19         1000       
   Water     5.36            900          1000       
   Soil      40.9            1.8e+003     1000       
   Sediment  53.7            8.1e+003     0          
     Persistence Time: 2.21e+003 hr




                    

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