ChemSpider 2D Image | EPICAPTOPRIL | C9H15NO3S

EPICAPTOPRIL

  • Molecular FormulaC9H15NO3S
  • Average mass217.285 Da
  • Monoisotopic mass217.077271 Da
  • ChemSpider ID599746
  • defined stereocentres - 2 of 2 defined stereocentres


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

1-[(2R)-2-Methyl-3-sulfanylpropanoyl]-L-prolin [German] [ACD/IUPAC Name]
1-[(2R)-2-Methyl-3-sulfanylpropanoyl]-L-proline [ACD/IUPAC Name]
1-[(2R)-2-Méthyl-3-sulfanylpropanoyl]-L-proline [French] [ACD/IUPAC Name]
1-[(2R)-3-Mercapto-2-methyl-1-oxopropyl]-L-proline
63250-36-2 [RN]
EPICAPTOPRIL
L-Proline, 1-[(2R)-3-mercapto-2-methyl-1-oxopropyl]- [ACD/Index Name]
(2S)-1-[(2R)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
(2S)-1-[(2R)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid
(2S)-1-[(2R)-3-mercapto-2-methyl-1-oxopropyl]-2-pyrrolidinecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PPW0ENH1HA [DBID]
LI7 [DBID]
UNII:PPW0ENH1HA [DBID]
UNII-PPW0ENH1HA [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 427.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±6.0 kJ/mol
    Flash Point: 212.1±27.3 °C
    Index of Refraction: 1.551
    Molar Refractivity: 54.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.27
    ACD/LogD (pH 5.5): -1.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 170.7±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) =  0.84
        Log Kow (Exper. database match) =  0.34
           Exper. Ref:  Ranadive,SA et al. (1992)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  369.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  133.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.25E-006  (Modified Grain method)
        MP  (exp database):  106 deg C
        Subcooled liquid VP: 4.5E-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):  1.823e+004
           log Kow used: 0.34 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.5621e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiols(mercaptans)-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.89E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.137E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.34  (exp database)
      Log Kaw used:  -10.799  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.139
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9269
       Biowin2 (Non-Linear Model)     :   0.9629
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0294  (weeks       )
       Biowin4 (Primary Survey Model) :   4.1252  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4443
       Biowin6 (MITI Non-Linear Model):   0.3106
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0850
     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):  0.006 Pa (4.5E-005 mm Hg)
      Log Koa (Koawin est  ): 11.139
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0005 
           Octanol/air (Koa) model:  0.0338 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0177 
           Mackay model           :  0.0385 
           Octanol/air (Koa) model:  0.73 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  88.2716 E-12 cm3/molecule-sec
          Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.454 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0281 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  20.35
          Log Koc:  1.309 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.34 (expkow database)
    
     Volatilization from Water:
        Henry LC:  3.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.219E+009  hours   (9.244E+007 days)
        Half-Life from Model Lake :  2.42E+010  hours   (1.008E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       9.14e-006       2.91         1000       
       Water     37.9            360          1000       
       Soil      62.1            720          1000       
       Sediment  0.0707          3.24e+003    0          
         Persistence Time: 586 hr
    
    
    
    
                        

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