ChemSpider 2D Image | L-gamma-Glutamyl-N-[S-(2-hydroxyethyl)-L-cysteinyl]glycine | C12H21N3O7S

L-γ-Glutamyl-N-[S-(2-hydroxyethyl)-L-cysteinyl]glycine

  • Molecular FormulaC12H21N3O7S
  • Average mass351.376 Da
  • Monoisotopic mass351.110016 Da
  • ChemSpider ID140784

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Glycine, L-γ-glutamyl-N-[S-(2-hydroxyethyl)-L-cysteinyl]- [ACD/Index Name]
L-γ-Glutamyl-N-[S-(2-hydroxyethyl)-L-cysteinyl]glycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-N-[S-(2-hydroxyethyl)-L-cysteinyl]glycine [ACD/IUPAC Name]
L-γ-Glutamyl-N-[S-(2-hydroxyéthyl)-L-cystéinyl]glycine [French] [ACD/IUPAC Name]
(2S)-2-AMINO-4-{[(2R)-2-AMINO-3-[(2-HYDROXYETHYL)SULFANYL]PROPANOYL](CARBOXYMETHYL)CARBAMOYL}BUTANOIC ACID
28747-20-8 [RN]
S-(2-Hydroxyethyl)glutathione
S-(2-Hydroxyethyl)gsh

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

Density: 1.5±0.1 g/cm3
Boiling Point: 684.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.8±6.0 kJ/mol
Flash Point: 367.9±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -4.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 210 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 80.3±3.0 dyne/cm
Molar Volume: 236.9±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) =  -5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-018  (Modified Grain method)
    Subcooled liquid VP: 2.92E-015 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):  5.153e+004
       log Kow used: -5.04 (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
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.421E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.04  (KowWin est)
  Log Kaw used:  -25.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1920
   Biowin2 (Non-Linear Model)     :   0.9336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3607  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3279  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4520
   Biowin6 (MITI Non-Linear Model):   0.0733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5212
 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):  3.89E-013 Pa (2.92E-015 mm Hg)
  Log Koa (Koawin est  ): 20.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+006 
       Octanol/air (Koa) model:  7.71E+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 = 142.7755 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.899 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    :  11.16
      Log Koc:  1.048 

 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: -5.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.544E+024  hours   (6.432E+022 days)
    Half-Life from Model Lake : 1.684E+025  hours   (7.016E+023 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       2.1e-011        1.8          1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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