ChemSpider 2D Image | DESOXYMETHYLTESTOSTERONE | C20H32O

DESOXYMETHYLTESTOSTERONE

  • Molecular FormulaC20H32O
  • Average mass288.467 Da
  • Monoisotopic mass288.245331 Da
  • ChemSpider ID17611
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(5α,17β)-17-Methylandrost-2-en-17-ol [ACD/IUPAC Name]
(5α,17β)-17-Methylandrost-2-en-17-ol [German] [ACD/IUPAC Name]
(5α,17β)-17-Méthylandrost-2-én-17-ol [French] [ACD/IUPAC Name]
3275-64-7 [RN]
Androst-2-en-17-ol, 17-methyl-, (5α,17β)- [ACD/Index Name]
DESOXYMETHYLTESTOSTERONE
(5S,8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
(5S,8R,9S,10S,13S,14S,17S)-10,13,17-Trimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
17-Methyl-5-α-androst-2-en-17-β-ol
17-α-Methyl-(5-α)-δ(sup 2)-androstene-17-β-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B9E9G5A169 [DBID]
Ba 2665 [DBID]
C15101 [DBID]
NSC 63329 [DBID]
NSC63329 [DBID]
Sc 11977 [DBID]
UNII:B9E9G5A169 [DBID]
UNII-B9E9G5A169 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 378.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±6.0 kJ/mol
    Flash Point: 160.9±20.1 °C
    Index of Refraction: 1.532
    Molar Refractivity: 87.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5482.68
    ACD/KOC (pH 5.5): 16518.22
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5482.68
    ACD/KOC (pH 7.4): 16518.22
    Polar Surface Area: 20 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 282.8±3.0 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) =  5.35
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  354.98  (Adapted Stein & Brown method)
        Melting Pt (deg C):  124.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.84E-007  (Modified Grain method)
        Subcooled liquid VP: 3.76E-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):  1.24
           log Kow used: 5.35 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.9178 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.95E-005  atm-m3/mole
       Group Method:   3.62E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.175E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.35  (KowWin est)
      Log Kaw used:  -3.098  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.448
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0584
       Biowin2 (Non-Linear Model)     :   0.0019
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9253  (months      )
       Biowin4 (Primary Survey Model) :   2.9712  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2780
       Biowin6 (MITI Non-Linear Model):   0.0425
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3547
     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):  0.000501 Pa (3.76E-006 mm Hg)
      Log Koa (Koawin est  ): 8.448
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00598 
           Octanol/air (Koa) model:  6.89E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.178 
           Mackay model           :  0.324 
           Octanol/air (Koa) model:  0.00548 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  82.1802 E-12 cm3/molecule-sec
          Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.562 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
          Half-Life =     0.057 Days (at 7E11 mol/cm3)
          Half-Life =      1.375 Hrs
       Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.291E+004
          Log Koc:  4.360 
    
     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 = 3.423 (BCF = 2646)
           log Kow used: 5.35 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.62E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:       2749  hours   (114.5 days)
        Half-Life from Model Lake : 3.013E+004  hours   (1255 days)
    
     Removal In Wastewater Treatment:
        Total removal:              86.07  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    85.34  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       0.0167          0.955        1000       
       Water     6.42            1.44e+003    1000       
       Soil      52.6            2.88e+003    1000       
       Sediment  40.9            1.3e+004     0          
         Persistence Time: 2.67e+003 hr
    
    
    
    
                        

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