ChemSpider 2D Image | D-gamma-Glutamyl-S-lactoyl-L-cysteinylglycine | C13H21N3O8S

D-γ-Glutamyl-S-lactoyl-L-cysteinylglycine

  • Molecular FormulaC13H21N3O8S
  • Average mass379.386 Da
  • Monoisotopic mass379.104950 Da
  • ChemSpider ID332079

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

D-γ-Glutamyl-S-lactoyl-L-cysteinylglycin [German] [ACD/IUPAC Name]
D-γ-Glutamyl-S-lactoyl-L-cysteinylglycine [ACD/IUPAC Name]
D-γ-Glutamyl-S-lactoyl-L-cystéinylglycine [French] [ACD/IUPAC Name]
Glycine, D-γ-glutamyl-S-(2-hydroxy-1-oxopropyl)-L-cysteinyl- [ACD/Index Name]
(R)-S-Lactoylglutathione

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

NSC651836 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 806.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.5±6.0 kJ/mol
Flash Point: 441.3±34.3 °C
Index of Refraction: 1.579
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -5.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 221 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 257.6±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) =  -6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-021  (Modified Grain method)
    Subcooled liquid VP: 1.32E-017 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):  2.317e+005
       log Kow used: -6.01 (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 :   2.41E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.455E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.01  (KowWin est)
  Log Kaw used:  -23.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4452
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1660  (weeks       )
   Biowin4 (Primary Survey Model) :   4.6551  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4395
   Biowin6 (MITI Non-Linear Model):   0.0973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0892
 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):  1.76E-015 Pa (1.32E-017 mm Hg)
  Log Koa (Koawin est  ): 16.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+009 
       Octanol/air (Koa) model:  2.43E+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 =  86.9329 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.476 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]:
    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: -6.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.732E+021  hours   (1.972E+020 days)
    Half-Life from Model Lake : 5.162E+022  hours   (2.151E+021 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       1.13e-006       2.95         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


Advertisement