ChemSpider 2D Image | S-hydroxymethylglutathione | C11H19N3O7S

S-hydroxymethylglutathione

  • Molecular FormulaC11H19N3O7S
  • Average mass337.349 Da
  • Monoisotopic mass337.094360 Da
  • ChemSpider ID394301
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

32260-87-0 [RN]
Glycine, L-γ-glutamyl-S-(hydroxymethyl)-L-cysteinyl- [ACD/Index Name]
L-γ-Glutamyl-S-(hydroxymethyl)-L-cysteinylglycine
L-γ-Glutamyl-S-(hydroxymethyl)-L-cysteinylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-S-(hydroxymethyl)-L-cysteinylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-S-(hydroxyméthyl)-L-cystéinylglycine [French] [ACD/IUPAC Name]
S-(hydroxymethyl)glutathione
S-hydroxymethylglutathione
(2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoic acid
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoic acid
More...

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

C05796 [DBID]
C14180 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 810.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.2±6.0 kJ/mol
Flash Point: 444.0±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -1.44
ACD/LogD (pH 5.5): -5.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 204 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 76.0±3.0 dyne/cm
Molar Volume: 227.1±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) =  -5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-020  (Modified Grain method)
    Subcooled liquid VP: 1.81E-016 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):  2.414e+005
       log Kow used: -5.73 (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 :   5.35E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.73  (KowWin est)
  Log Kaw used:  -25.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4652
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2589  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.7158  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6643
   Biowin6 (MITI Non-Linear Model):   0.3764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1822
 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):  2.41E-014 Pa (1.81E-016 mm Hg)
  Log Koa (Koawin est  ): 19.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+008 
       Octanol/air (Koa) model:  2.09E+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 = 120.9859 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 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    :  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: -5.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.01E+024  hours   (8.375E+022 days)
    Half-Life from Model Lake : 2.193E+025  hours   (9.136E+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       2.64e-010       2.12         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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