ChemSpider 2D Image | Methyl L-alpha-glutamyl-S-[(2R)-2-hydroxypropanoyl]-L-cysteinylglycinate | C14H23N3O8S

Methyl L-α-glutamyl-S-[(2R)-2-hydroxypropanoyl]-L-cysteinylglycinate

  • Molecular FormulaC14H23N3O8S
  • Average mass393.413 Da
  • Monoisotopic mass393.120575 Da
  • ChemSpider ID2299927

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Glycine, L-α-glutamyl-S-[(2R)-2-hydroxy-1-oxopropyl]-L-cysteinyl-, methyl ester [ACD/Index Name]
L-α-Glutamyl-S-[(2R)-2-hydroxypropanoyl]-L-cystéinylglycinate de méthyle [French] [ACD/IUPAC Name]
Methyl L-α-glutamyl-S-[(2R)-2-hydroxypropanoyl]-L-cysteinylglycinate [ACD/IUPAC Name]
MethylL-α-glutamyl-S-[(2R)-2-hydroxypropanoyl]-L-cysteinylglycinat [German] [ACD/IUPAC Name]
(4S)-4-AMINO-4-{[(1R)-2-{[(2R)-2-HYDROXYPROPANOYL]SULFANYL}-1-[(2-METHOXY-2-OXOETHYL)CARBAMOYL]ETHYL]CARBAMOYL}BUTANOIC ACID
146288-21-3 [RN]
Glutathione glycylmethyl ester
Gsh-(glycyl)methyl ester
Gsh-Me

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

Density: 1.4±0.1 g/cm3
Boiling Point: 714.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.3±6.0 kJ/mol
Flash Point: 385.7±32.9 °C
Index of Refraction: 1.552
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -3.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 210 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 283.0±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) =  -3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-020  (Modified Grain method)
    Subcooled liquid VP: 1.56E-016 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):  2.077e+005
       log Kow used: -3.63 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.63  (KowWin est)
  Log Kaw used:  -20.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5400
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9106  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4783  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5608
   Biowin6 (MITI Non-Linear Model):   0.2138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1837
 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):  2.08E-014 Pa (1.56E-016 mm Hg)
  Log Koa (Koawin est  ): 16.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+008 
       Octanol/air (Koa) model:  1.82E+004 
   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 =  84.9456 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.511 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.217E-001  L/mol-sec
  Kb Half-Life at pH 8:      36.181  days   
  Kb Half-Life at pH 7:       0.991  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.506E+019  hours   (6.276E+017 days)
    Half-Life from Model Lake : 1.643E+020  hours   (6.846E+018 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       2.98e-005       3.02         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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