ChemSpider 2D Image | gamma-Glutamylcysteinylglutamic acid | C13H21N3O8S

γ-Glutamylcysteinylglutamic acid

  • Molecular FormulaC13H21N3O8S
  • Average mass379.386 Da
  • Monoisotopic mass379.104950 Da
  • ChemSpider ID4350419

More details:






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

Acide γ-glutamylcystéinylglutamique [French] [ACD/IUPAC Name]
Glutamic acid, γ-glutamylcysteinyl- [ACD/Index Name]
γ-Glutamylcysteinylglutamic acid [ACD/IUPAC Name]
γ-Glutamylcysteinylglutaminsäure [German] [ACD/IUPAC Name]
153147-66-1 [RN]
2-[2-(4-AMINO-4-CARBOXYBUTANAMIDO)-3-SULFANYLPROPANAMIDO]PENTANEDIOIC ACID
γ-glutamyl-cysteinyl-glutamic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 819.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 129.4±6.0 kJ/mol
Flash Point: 449.3±34.3 °C
Index of Refraction: 1.578
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -1.69
ACD/LogD (pH 5.5): -5.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 235 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 73.2±3.0 dyne/cm
Molar Volume: 257.7±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) =  -5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-018  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  5.16e+004
       log Kow used: -5.25 (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
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.980E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.25  (KowWin est)
  Log Kaw used:  -25.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3591
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3706  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.9112  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5086
   Biowin6 (MITI Non-Linear Model):   0.1561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0703
 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):  1.68E-012 Pa (1.26E-014 mm Hg)
  Log Koa (Koawin est  ): 20.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+006 
       Octanol/air (Koa) model:  5.3E+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 = 133.4078 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.962 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    :  1079
      Log Koc:  3.033 

 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: -5.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.787E+024  hours   (7.448E+022 days)
    Half-Life from Model Lake :  1.95E+025  hours   (8.125E+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       4.79e-012       1.92         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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