ChemSpider 2D Image | L-gamma-Glutamyl-S-[hydroxy(methyl)carbamoyl]-L-cysteinylglycine | C12H20N4O8S

L-γ-Glutamyl-S-[hydroxy(methyl)carbamoyl]-L-cysteinylglycine

  • Molecular FormulaC12H20N4O8S
  • Average mass380.374 Da
  • Monoisotopic mass380.100189 Da
  • ChemSpider ID112646
  • 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-[(hydroxymethylamino)carbonyl]-L-cysteinyl- [ACD/Index Name]
L-γ-Glutamyl-S-[hydroxy(methyl)carbamoyl]-L-cysteinylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-S-[hydroxy(methyl)carbamoyl]-L-cysteinylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-S-[hydroxy(méthyl)carbamoyl]-L-cystéinylglycine [French] [ACD/IUPAC Name]
(2S)-2-AMINO-4-{[(1R)-1-(CARBOXYMETHYLCARBAMOYL)-2-{[HYDROXY(METHYL)CARBAMOYL]SULFANYL}ETHYL]CARBAMOYL}BUTANOIC ACID
144810-23-1 [RN]
CHEMBL129435
Glycine, L-g-glutamyl-S-[(hydroxymethylamino)carbonyl]-L-cysteinyl-(9CI)
Glycine, N-(N-L-γ-glutamyl-S-((hydroxymethylamino)carbonyl)-L-cysteinyl)-
S-(N-Hydroxy-N-methylcarbamoyl)glutathione
More...

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

C04572 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -1.22
ACD/LogD (pH 5.5): -5.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 225 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 79.7±3.0 dyne/cm
Molar Volume: 248.0±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) =  -6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  767.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  345.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-022  (Modified Grain method)
    Subcooled liquid VP: 6.15E-019 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):  3.404e+005
       log Kow used: -6.21 (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 :   6.34E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.985E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.21  (KowWin est)
  Log Kaw used:  -26.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2860
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0038  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5242  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3261
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0561
 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):  8.2E-017 Pa (6.15E-019 mm Hg)
  Log Koa (Koawin est  ): 20.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E+010 
       Octanol/air (Koa) model:  5.83E+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 =  92.6276 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 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    :  73.09
      Log Koc:  1.864 

 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: -6.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.801E+025  hours   (7.505E+023 days)
    Half-Life from Model Lake : 1.965E+026  hours   (8.187E+024 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       6.67e-009       2.77         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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