ChemSpider 2D Image | Exemestane Related Compound A | C20H26O2

Exemestane Related Compound A

  • Molecular FormulaC20H26O2
  • Average mass298.419 Da
  • Monoisotopic mass298.193268 Da
  • ChemSpider ID18600147
  • defined stereocentres - 5 of 5 defined stereocentres


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19457-55-7 [RN]
6-Methylenandrost-4-en-3,17-dion [German] [ACD/IUPAC Name]
6-Methyleneandrost-4-ene-3,17-dione [ACD/IUPAC Name]
6-Méthylèneandrost-4-ène-3,17-dione [French] [ACD/IUPAC Name]
6-methylideneandrost-4-ene-3,17-dione
Androst-4-ene-3,17-dione, 6-methylene- [ACD/Index Name]
Exemestane Related Compound A
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-5-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-5-methylidene-2H,3H,3aH,3bH,4H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthrene-1,7-dione
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylene-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17(2H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 450.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 168.0±25.7 °C
    Index of Refraction: 1.556
    Molar Refractivity: 85.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 144.72
    ACD/KOC (pH 5.5): 1224.95
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 144.72
    ACD/KOC (pH 7.4): 1224.95
    Polar Surface Area: 34 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 41.7±5.0 dyne/cm
    Molar Volume: 267.3±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) =  3.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  395.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  154.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.23E-006  (Modified Grain method)
        Subcooled liquid VP: 2.56E-005 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):  24.67
           log Kow used: 3.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  15.373 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 :   3.50E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.958E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.17  (KowWin est)
      Log Kaw used:  -5.844  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.014
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2513
       Biowin2 (Non-Linear Model)     :   0.0038
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0705  (months      )
       Biowin4 (Primary Survey Model) :   3.0659  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3898
       Biowin6 (MITI Non-Linear Model):   0.0968
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7176
     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):  0.00341 Pa (2.56E-005 mm Hg)
      Log Koa (Koawin est  ): 9.014
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000879 
           Octanol/air (Koa) model:  0.000254 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0308 
           Mackay model           :  0.0657 
           Octanol/air (Koa) model:  0.0199 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 202.0468 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.635 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
          Half-Life =     0.218 Days (at 7E11 mol/cm3)
          Half-Life =      5.224 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0482 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4330
          Log Koc:  3.637 
    
     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 = 1.740 (BCF = 54.94)
           log Kow used: 3.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.89E+004  hours   (1204 days)
        Half-Life from Model Lake : 3.154E+005  hours   (1.314E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.43  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.29  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       0.0268          1.02         1000       
       Water     14.7            1.44e+003    1000       
       Soil      84.7            2.88e+003    1000       
       Sediment  0.555           1.3e+004     0          
         Persistence Time: 1.65e+003 hr
    
    
    
    
                        

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