ChemSpider 2D Image | L-gamma-Glutamyl-S-benzyl-L-cysteinylglycine | C17H23N3O6S

L-γ-Glutamyl-S-benzyl-L-cysteinylglycine

  • Molecular FormulaC17H23N3O6S
  • Average mass397.446 Da
  • Monoisotopic mass397.130768 Da
  • ChemSpider ID393264

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Glycine, L-γ-glutamyl-S-(phenylmethyl)-L-cysteinyl- [ACD/Index Name]
Glycine, N-(N-L-γ-glutamyl-S-(phenylmethyl)-L-cysteinyl)-
L-γ-Glutamyl-S-benzyl-L-cysteinylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-S-benzyl-L-cysteinylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-S-benzyl-L-cystéinylglycine [French] [ACD/IUPAC Name]
GSB
s-benzyl-glutathione

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

AIDS226290 [DBID]
AIDS-226290 [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: 799.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.0±3.0 kJ/mol
Flash Point: 437.5±32.9 °C
Index of Refraction: 1.600
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -3.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 184 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 290.3±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) =  -3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-018  (Modified Grain method)
    Subcooled liquid VP: 2.32E-014 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):  1446
       log Kow used: -3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1274e+005 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 :   1.18E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.148E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.56  (KowWin est)
  Log Kaw used:  -22.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4059
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9881  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5045  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2603
   Biowin6 (MITI Non-Linear Model):   0.0393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2429
 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):  3.09E-012 Pa (2.32E-014 mm Hg)
  Log Koa (Koawin est  ): 18.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E+005 
       Octanol/air (Koa) model:  1.4E+006 
   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 = 107.4779 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.194 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    :  4766
      Log Koc:  3.678 

 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: -3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.892E+020  hours   (4.122E+019 days)
    Half-Life from Model Lake : 1.079E+022  hours   (4.496E+020 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       3.17e-009       2.39         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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