ChemSpider 2D Image | Finasteride | C23H36N2O2

Finasteride

  • Molecular FormulaC23H36N2O2
  • Average mass372.544 Da
  • Monoisotopic mass372.277679 Da
  • ChemSpider ID51714
  • defined stereocentres - 7 of 7 defined stereocentres


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

(4aR,4bS,6aS,7S,9aS,9bS,11aR)-2-Hydroxy-4a,6a-dimethyl-N-(2-methyl-2-propanyl)-4b,5,6,6a,7,8,9,9a,9b,10,11,11a-dodecahydro-4aH-indeno[5,4-f]chinolin-7-carboximidsäure [German] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-2-Hydroxy-4a,6a-dimethyl-N-(2-methyl-2-propanyl)-4b,5,6,6a,7,8,9,9a,9b,10,11,11a-dodecahydro-4aH-indeno[5,4-f]quinoline-7-carboximidic acid [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-Dimethyl-N-(2-methyl-2-propanyl)-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]chinolin-7-carboxamid [German] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-Diméthyl-N-(2-méthyl-2-propanyl)-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tétradécahydro-1H-indéno[5,4-f]quinoléine-7-carboxamide [French] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-Dimethyl-N-(2-methyl-2-propanyl)-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(1,1-diméthyléthyl)-4a,6a-diméthyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tétradécahydro-1H-indéno[5,4-f]quinoléine-7-carboxamide
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-Butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]chinolin-7-carboxamid
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-Butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide
(5a,17b)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide
17b-(N-tert-Butylcarbamoyl)-4-aza-5a-androst-1-en-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6539 [DBID]
MK-906 [DBID]
34202_RIEDEL [DBID]
BRN 4269024 [DBID]
CCRIS 7438 [DBID]
CHEBI:5062 [DBID]
D00321 [DBID]
F1293_SIGMA [DBID]
HSDB 6793 [DBID]
MK 0906 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 576.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 177.4±30.3 °C
    Index of Refraction: 1.524
    Molar Refractivity: 106.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 115.06
    ACD/KOC (pH 5.5): 1039.47
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 115.06
    ACD/KOC (pH 7.4): 1039.48
    Polar Surface Area: 58 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 349.6±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) =  3.20
        Log Kow (Exper. database match) =  3.03
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  550.46  (Adapted Stein & Brown method)
        Melting Pt (deg C):  236.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.79E-012  (Modified Grain method)
        MP  (exp database):  252-254 deg C
        Subcooled liquid VP: 1.42E-009 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):  11.68
           log Kow used: 3.03 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  300.87 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.77E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.010E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.03  (exp database)
      Log Kaw used:  -8.812  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.842
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4387
       Biowin2 (Non-Linear Model)     :   0.1122
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6311  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.2608  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2549
       Biowin6 (MITI Non-Linear Model):   0.0129
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.3701
     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):  1.89E-007 Pa (1.42E-009 mm Hg)
      Log Koa (Koawin est  ): 11.842
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  15.8 
           Octanol/air (Koa) model:  0.171 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.932 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  55.5134 E-12 cm3/molecule-sec
          Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.312 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       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    :  5.306E+004
          Log Koc:  4.725 
    
     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 = 1.633 (BCF = 42.96)
           log Kow used: 3.03 (expkow database)
    
     Volatilization from Water:
        Henry LC:  3.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.998E+007  hours   (1.249E+006 days)
        Half-Life from Model Lake :  3.27E+008  hours   (1.363E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.95  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     5.83  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       0.0313          4.49         1000       
       Water     8.39            4.32e+003    1000       
       Soil      91.3            8.64e+003    1000       
       Sediment  0.255           3.89e+004    0          
         Persistence Time: 4.5e+003 hr
    
    
    
    
                        

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