ChemSpider 2D Image | (3alpha,16alpha)-17-Acetamidoandrost-5-ene-3,16-diyl dibutanoate | C29H45NO5

(3α,16α)-17-Acetamidoandrost-5-ene-3,16-diyl dibutanoate

  • Molecular FormulaC29H45NO5
  • Average mass487.671 Da
  • Monoisotopic mass487.329773 Da
  • ChemSpider ID17468166
  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3α,16α)-17-Acetamidoandrost-5-en-3,16-diyl-dibutanoat [German] [ACD/IUPAC Name]
(3α,16α)-17-Acetamidoandrost-5-ene-3,16-diyl dibutanoate [ACD/IUPAC Name]
Butanoic acid, (3α,16α)-17-(acetylamino)androst-5-ene-3,16-diyl ester [ACD/Index Name]
Dibutanoate de (3α,16α)-17-acétamidoandrost-5-ène-3,16-diyle [French] [ACD/IUPAC Name]
(3R,8R,9S,10R,13S,14S,16R)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diyl dibutyrate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 602.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 317.9±31.5 °C
    Index of Refraction: 1.533
    Molar Refractivity: 135.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.94
    ACD/LogD (pH 5.5): 5.67
    ACD/BCF (pH 5.5): 12094.69
    ACD/KOC (pH 5.5): 29101.15
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 12094.69
    ACD/KOC (pH 7.4): 29101.15
    Polar Surface Area: 82 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 44.1±5.0 dyne/cm
    Molar Volume: 435.7±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) =  5.87
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  558.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  240.02  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.11E-012  (Modified Grain method)
        Subcooled liquid VP: 8.69E-010 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):  0.008415
           log Kow used: 5.87 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.26526 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.78E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.134E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.87  (KowWin est)
      Log Kaw used:  -9.944  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.814
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7060
       Biowin2 (Non-Linear Model)     :   0.9703
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9234  (months      )
       Biowin4 (Primary Survey Model) :   3.5006  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6293
       Biowin6 (MITI Non-Linear Model):   0.0950
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0274
     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):  1.16E-007 Pa (8.69E-010 mm Hg)
      Log Koa (Koawin est  ): 15.814
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  25.9 
           Octanol/air (Koa) model:  1.6E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 129.9688 E-12 cm3/molecule-sec
          Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.988 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.615E+005
          Log Koc:  5.208 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  8.200E-002  L/mol-sec
      Kb Half-Life at pH 8:      97.824  days   
      Kb Half-Life at pH 7:       2.678  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.816 (BCF = 6547)
           log Kow used: 5.87 (estimated)
     Volatilization from Water:
        Henry LC:  2.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.651E+008  hours   (1.938E+007 days)
        Half-Life from Model Lake : 5.074E+009  hours   (2.114E+008 days)
     Removal In Wastewater Treatment:
        Total removal:              91.51  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    90.75  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       0.00699         1.29         1000       
       Water     3.05            1.44e+003    1000       
       Soil      47.1            2.88e+003    1000       
       Sediment  49.8            1.3e+004     0          
         Persistence Time: 4.28e+003 hr

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