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Search term: 92614-59-0 (Found by approved synonym)

ChemSpider 2D Image | GSH-MEE | C12H21N3O6S

GSH-MEE

  • 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

92614-59-0 [RN]
Ethyl L-γ-glutamyl-L-cysteinylglycinate [ACD/IUPAC Name]
EthylL-γ-glutamyl-L-cysteinylglycinat [German] [ACD/IUPAC Name]
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]
MFCD00156117
γ-Glu-Cys-Gly-OEt
(2S)-2-AMINO-4-{[(1R)-1-[(2-ETHOXY-2-OXOETHYL)CARBAMOYL]-2-SULFANYLETHYL]CARBAMOYL}BUTANOIC ACID
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

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




                    

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