ChemSpider 2D Image | 5a-Androst-2-en-17-one | C19H28O

5a-Androst-2-en-17-one

  • Molecular FormulaC19H28O
  • Average mass272.425 Da
  • Monoisotopic mass272.214020 Da
  • ChemSpider ID92089
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(5α)-Androst-2-en-17-on [German] [ACD/IUPAC Name]
(5α)-Androst-2-en-17-one [ACD/IUPAC Name]
(5α)-Androst-2-én-17-one [French] [ACD/IUPAC Name]
213-517-3 [EINECS]
5a-Androst-2-en-17-one
5α-Androst-2-en-17-one
963-75-7 [RN]
Androst-2-en-17-one, (5α)-
Androst-2-en-17-one, (5α)- [ACD/Index Name]
(5a)-Androst-2-en-17-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AHC8P4E4ZL [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: 371.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 157.7±22.8 °C
    Index of Refraction: 1.530
    Molar Refractivity: 81.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1360.59
    ACD/KOC (pH 5.5): 6091.45
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1360.59
    ACD/KOC (pH 7.4): 6091.45
    Polar Surface Area: 17 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 263.9±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) =  4.39
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  351.31  (Adapted Stein & Brown method)
        Melting Pt (deg C):  116.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.17E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000257 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):  3.159
           log Kow used: 4.39 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10.495 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.53E-004  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.597E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.39  (KowWin est)
      Log Kaw used:  -2.204  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.594
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2568
       Biowin2 (Non-Linear Model)     :   0.0085
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1504  (months      )
       Biowin4 (Primary Survey Model) :   3.1256  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3754
       Biowin6 (MITI Non-Linear Model):   0.0964
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3328
     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):  0.0343 Pa (0.000257 mm Hg)
      Log Koa (Koawin est  ): 6.594
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.75E-005 
           Octanol/air (Koa) model:  9.64E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00315 
           Mackay model           :  0.00696 
           Octanol/air (Koa) model:  7.71E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  89.6898 E-12 cm3/molecule-sec
          Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.431 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): 0.00505 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.861E+004
          Log Koc:  4.456 
    
     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 = 2.680 (BCF = 478.3)
           log Kow used: 4.39 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.000153 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:          8  hours
        Half-Life from Model Lake :      225.7  hours   (9.403 days)
    
     Removal In Wastewater Treatment:
        Total removal:              52.51  percent
        Total biodegradation:        0.46  percent
        Total sludge adsorption:    48.64  percent
        Total to Air:                3.41  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0384          0.929        1000       
       Water     8.42            1.44e+003    1000       
       Soil      85.1            2.88e+003    1000       
       Sediment  6.43            1.3e+004     0          
         Persistence Time: 1.6e+003 hr
    
    
    
    
                        

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