ChemSpider 2D Image | tiomesterone | C24H34O4S2

tiomesterone

  • Molecular FormulaC24H34O4S2
  • Average mass450.654 Da
  • Monoisotopic mass450.189850 Da
  • ChemSpider ID15763
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

17b-Hydroxy-1a,7a-dimercapto-17-methylandrost-4-en-3-one 1,7-Diacetate
1a,7a-Bis(acetylmercapto)-17a-methyltestosterone
1a,7a-Bis(acetylthio)-17a-methyltestosterone
218-614-4 [EINECS]
2205-73-4 [RN]
Androst-4-en-3-one, 1,7-bis(acetylthio)-17-hydroxy-17-methyl-, (1α,7α,17β)-
Diéthanethioate de S,S'-[(1α,17β)-17-hydroxy-17-méthyl-3-oxoandrost-4-ène-1,7-diyle] [French] [ACD/IUPAC Name]
Diéthanethioate de S,S'-[(1α,7α,17β)-17-hydroxy-17-méthyl-3-oxoandrost-4-ène-1,7-diyle] [French] [ACD/IUPAC Name]
Ethanethioic acid, S,S'-[(1α,17β)-17-hydroxy-17-methyl-3-oxoandrost-4-ene-1,7-diyl] ester [ACD/Index Name]
Ethanethioic acid, S,S'-[(1α,7α,17β)-17-hydroxy-17-methyl-3-oxoandrost-4-ene-1,7-diyl] ester [ACD/Index Name]
More...

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

1729 [DBID]
STA 307 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.8±6.0 kJ/mol
Flash Point: 309.5±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 122.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 630.13
ACD/KOC (pH 5.5): 3511.03
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 630.13
ACD/KOC (pH 7.4): 3511.03
Polar Surface Area: 122 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 360.3±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-013  (Modified Grain method)
    MP  (exp database):  205.5 deg C
    Subcooled liquid VP: 9.8E-012 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):  14.3
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.976E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -12.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0120
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5444  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7150  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1191
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5527
 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):  1.31E-009 Pa (9.8E-012 mm Hg)
  Log Koa (Koawin est  ): 15.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+003 
       Octanol/air (Koa) model:  409 
   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 = 149.6597 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 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    :  701.3
      Log Koc:  2.846 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.116 (BCF = 13.05)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.699E+011  hours   (1.541E+010 days)
    Half-Life from Model Lake : 4.035E+012  hours   (1.681E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.00072         1.6          1000       
   Water     14.9            4.32e+003    1000       
   Soil      85              8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 4.1e+003 hr




                    

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