ChemSpider 2D Image | D-gamma-Glutamyl-S-nitroso-D-cysteinylglycine | C10H16N4O7S

D-γ-Glutamyl-S-nitroso-D-cysteinylglycine

  • Molecular FormulaC10H16N4O7S
  • Average mass336.322 Da
  • Monoisotopic mass336.073975 Da
  • ChemSpider ID5036252

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

D-γ-Glutamyl-S-nitroso-D-cysteinylglycin [German] [ACD/IUPAC Name]
D-γ-Glutamyl-S-nitroso-D-cysteinylglycine [ACD/IUPAC Name]
D-γ-Glutamyl-S-nitroso-D-cystéinylglycine [French] [ACD/IUPAC Name]
Glycine, D-γ-glutamyl-S-nitroso-D-cysteinyl- [ACD/Index Name]
(2R)-2-amino-5-({(1S)-2-[(carboxymethyl)amino]-1-[(nitrosothio)methyl]-2-oxoethyl}amino)-5-oxopentanoic acid
S-Nitroso-L-glutathione

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

Lopac-N-4148 [DBID]
NCGC00015738-01 [DBID]
NCGC00024677-01 [DBID]
Tocris-0603 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 73.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -4.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 214 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 78.8±7.0 dyne/cm
Molar Volume: 200.1±7.0 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) =  -5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-015  (Modified Grain method)
    Subcooled liquid VP: 3.17E-012 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):  1.741e+005
       log Kow used: -5.56 (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 :   6.55E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.923E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.56  (KowWin est)
  Log Kaw used:  -21.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3069
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1012  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5878  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4568
   Biowin6 (MITI Non-Linear Model):   0.1291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0234
 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):  4.23E-010 Pa (3.17E-012 mm Hg)
  Log Koa (Koawin est  ): 16.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E+003 
       Octanol/air (Koa) model:  2.52E+003 
   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 =  93.6477 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.371 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    :  218.5
      Log Koc:  2.340 

 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: -5.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.639E+020  hours   (6.83E+018 days)
    Half-Life from Model Lake : 1.788E+021  hours   (7.451E+019 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       1.19e-010       2.74         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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