ChemSpider 2D Image | Glutathione monoethyl ester | C12H21N3O6S

Glutathione monoethyl ester

  • Molecular FormulaC12H21N3O6S
  • Average mass335.377 Da
  • Monoisotopic mass335.115112 Da
  • ChemSpider ID129843
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

Glutathione monoethyl ester
118421-50-4 [RN]
92614-59-0 [RN]
Ethyl L-γ-glutamyl-L-cysteinylglycinate [ACD/IUPAC Name]
EthylL-γ-glutamyl-L-cysteinylglycinat [German] [ACD/IUPAC Name]
Glutathione ethyl ester
Glutathione reduced ethyl ester
Glycine, L-γ-glutamyl-L-cysteinyl-, ethyl ester [ACD/Index Name]
GSH-MEE
L-γ-Glutamyl-L-cystéinylglycinate d'éthyle [French] [ACD/IUPAC Name]
More...

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

ZINC03778476 [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: 644.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.1 mmHg at 25°C
    Enthalpy of Vaporization: 103.7±6.0 kJ/mol
    Flash Point: 343.5±31.5 °C
    Index of Refraction: 1.536
    Molar Refractivity: 79.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 0.00
    ACD/LogD (pH 5.5): -2.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 187 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 255.1±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) =  -3.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  621.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  324.70  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.27E-015  (Modified Grain method)
        Subcooled liquid VP: 2.01E-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):  7673
           log Kow used: -3.96 (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:
           Aliphatic Amines-acid
           Esters-acid
           Thiols(mercaptans)-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.07E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.756E-019 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.96  (KowWin est)
      Log Kaw used:  -18.072  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.112
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4089
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8789  (weeks       )
       Biowin4 (Primary Survey Model) :   4.4325  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6720
       Biowin6 (MITI Non-Linear Model):   0.4698
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0451
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  2.68E-009 Pa (2.01E-011 mm Hg)
      Log Koa (Koawin est  ): 14.112
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.12E+003 
           Octanol/air (Koa) model:  31.8 
       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 = 125.6044 E-12 cm3/molecule-sec
          Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.022 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    :  11.24
          Log Koc:  1.051 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.094E-001  L/mol-sec
      Kb Half-Life at pH 8:      38.307  days   
      Kb Half-Life at pH 7:       1.049  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -3.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  5.18E+016  hours   (2.158E+015 days)
        Half-Life from Model Lake : 5.651E+017  hours   (2.354E+016 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       5.77e-008       2.04         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement