ChemSpider 2D Image | S-Ethyl glutathione | C12H21N3O6S

S-Ethyl glutathione

  • Molecular FormulaC12H21N3O6S
  • Average mass335.377 Da
  • Monoisotopic mass335.115112 Da
  • ChemSpider ID96831

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

24425-52-3 [RN]
Glycine, L-γ-glutamyl-S-ethyl-L-cysteinyl- [ACD/Index Name]
L-γ-Glutamyl-S-ethyl-L-cysteinylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-S-ethyl-L-cysteinylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-S-éthyl-L-cystéinylglycine [French] [ACD/IUPAC Name]
S-Ethyl glutathione
(2S)-2-AMINO-4-{[(1R)-1-(CARBOXYMETHYLCARBAMOYL)-2-(ETHYLSULFANYL)ETHYL]CARBAMOYL}BUTANOIC ACID
(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-(ethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(ethylthio)methyl]-2-keto-ethyl]amino]-5-keto-valeric acid
(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-[(ethylthio)methyl]-2-oxoethyl]amino]-5-oxopentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7W95D60F4J [DBID]
UNII:7W95D60F4J [DBID]
UNII-7W95D60F4J [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 757.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.5 mmHg at 25°C
    Enthalpy of Vaporization: 120.0±6.0 kJ/mol
    Flash Point: 411.8±32.9 °C
    Index of Refraction: 1.559
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 6
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: -0.38
    ACD/LogD (pH 5.5): -4.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 184 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 246.1±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) =  -4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-016  (Modified Grain method)
    Subcooled liquid VP: 2.03E-012 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):  3.778e+004
       log Kow used: -4.77 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.305E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.77  (KowWin est)
  Log Kaw used:  -21.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3074
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1033  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5891  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5094
   Biowin6 (MITI Non-Linear Model):   0.1927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0302
 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):  2.71E-010 Pa (2.03E-012 mm Hg)
  Log Koa (Koawin est  ): 16.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+004 
       Octanol/air (Koa) model:  5.26E+003 
   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 = 102.8001 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  218.5
      Log Koc:  2.340 

 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: -4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.527E+019  hours   (2.303E+018 days)
    Half-Life from Model Lake : 6.029E+020  hours   (2.512E+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       5.55e-010       2.5          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


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