ChemSpider 2D Image | 1-{3-[(1-Ethyl-2,5-dioxo-3-pyrrolidinyl)sulfinyl]-2-methylpropanoyl}-L-proline | C15H22N2O6S

1-{3-[(1-Ethyl-2,5-dioxo-3-pyrrolidinyl)sulfinyl]-2-methylpropanoyl}-L-proline

  • Molecular FormulaC15H22N2O6S
  • Average mass358.410 Da
  • Monoisotopic mass358.119843 Da
  • ChemSpider ID169008
  • defined stereocentres - 1 of 4 defined stereocentres


More details:






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

1-{3-[(1-Ethyl-2,5-dioxo-3-pyrrolidinyl)sulfinyl]-2-methylpropanoyl}-L-prolin [German] [ACD/IUPAC Name]
1-{3-[(1-Ethyl-2,5-dioxo-3-pyrrolidinyl)sulfinyl]-2-methylpropanoyl}-L-proline [ACD/IUPAC Name]
1-{3-[(1-Éthyl-2,5-dioxo-3-pyrrolidinyl)sulfinyl]-2-méthylpropanoyl}-L-proline [French] [ACD/IUPAC Name]
L-Proline, 1-[3-[(1-ethyl-2,5-dioxo-3-pyrrolidinyl)sulfinyl]-2-methyl-1-oxopropyl]- [ACD/Index Name]
109350-29-0 [RN]
Captopril nem sulfoxide
captopril N-ethylmaleimide sulfoxide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 706.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 112.5±6.0 kJ/mol
Flash Point: 380.9±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.92
ACD/LogD (pH 5.5): -3.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 73.8±5.0 dyne/cm
Molar Volume: 248.7±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) =  -1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-014  (Modified Grain method)
    Subcooled liquid VP: 1.92E-011 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):  262.1
       log Kow used: -1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.053E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.22  (KowWin est)
  Log Kaw used:  -21.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8598
   Biowin2 (Non-Linear Model)     :   0.7779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9216  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1064
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2192
 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):  2.56E-009 Pa (1.92E-011 mm Hg)
  Log Koa (Koawin est  ): 20.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+003 
       Octanol/air (Koa) model:  4.9E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.8438 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.59
      Log Koc:  1.971 

 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: -1.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.5E+020  hours   (6.25E+018 days)
    Half-Life from Model Lake : 1.636E+021  hours   (6.818E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.03e-012       1.56         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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