ChemSpider 2D Image | (9xi,14xi,17beta)-17-Hydroxyandrost-4-en-3-one | C19H28O2

(9ξ,14ξ,17β)-17-Hydroxyandrost-4-en-3-one

  • Molecular FormulaC19H28O2
  • Average mass288.424 Da
  • Monoisotopic mass288.208923 Da
  • ChemSpider ID327870
  • defined stereocentres - 4 of 6 defined stereocentres


More details:






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

(9ξ,14ξ,17β)-17-Hydroxyandrost-4-en-3-on [German] [ACD/IUPAC Name]
(9ξ,14ξ,17β)-17-Hydroxyandrost-4-en-3-one [ACD/IUPAC Name]
(9ξ,14ξ,17β)-17-Hydroxyandrost-4-én-3-one [French] [ACD/IUPAC Name]
Androst-4-en-3-one, 17-hydroxy-, (9ξ,14ξ,17β)- [ACD/Index Name]
(17b)-
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Testosterone [INN] [JAN] [JP15] [USAN] [USP] [Wiki]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 432.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±6.0 kJ/mol
    Flash Point: 184.7±21.3 °C
    Index of Refraction: 1.560
    Molar Refractivity: 83.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 147.62
    ACD/KOC (pH 5.5): 1242.44
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 147.62
    ACD/KOC (pH 7.4): 1242.44
    Polar Surface Area: 37 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 44.5±5.0 dyne/cm
    Molar Volume: 257.0±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) =  3.27
        Log Kow (Exper. database match) =  3.32
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  390.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  144.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
        MP  (exp database):  155 deg C
        Subcooled liquid VP: 3.63E-007 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):  67.76
           log Kow used: 3.32 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  23.4 mg/L (25 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  50.197 mg/L
        Wat Sol (Exper. database match) =  23.40
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.53E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.577E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.32  (exp database)
      Log Kaw used:  -6.841  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.161
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4079
       Biowin2 (Non-Linear Model)     :   0.0205
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2750  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2319  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4828
       Biowin6 (MITI Non-Linear Model):   0.1514
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1265
     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):  4.84E-005 Pa (3.63E-007 mm Hg)
      Log Koa (Koawin est  ): 10.161
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.062 
           Octanol/air (Koa) model:  0.00356 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.691 
           Mackay model           :  0.832 
           Octanol/air (Koa) model:  0.221 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 107.3283 E-12 cm3/molecule-sec
          Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.196 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): 0.762 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1401
          Log Koc:  3.147 
    
     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 = 1.856 (BCF = 71.85)
           log Kow used: 3.32 (expkow database)
    
     Volatilization from Water:
        Henry LC:  3.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.817E+005  hours   (1.174E+004 days)
        Half-Life from Model Lake : 3.073E+006  hours   (1.28E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.54  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:     9.39  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       0.0498          2.18         1000       
       Water     15.3            900          1000       
       Soil      83.9            1.8e+003     1000       
       Sediment  0.726           8.1e+003     0          
         Persistence Time: 1.32e+003 hr
    
    
    
    
                        

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