ChemSpider 2D Image | Glutathionesulfonic acid | C10H17N3O9S

Glutathionesulfonic acid

  • Molecular FormulaC10H17N3O9S
  • Average mass355.322 Da
  • Monoisotopic mass355.068542 Da
  • ChemSpider ID392112
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

3773-07-7 [RN]
Glutathionesulfonic acid
Glycine, L-γ-glutamyl-3-sulfo-L-alanyl- [ACD/Index Name]
L-γ-Glutamyl-3-sulfo-L-alanylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-3-sulfo-L-alanylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-3-sulfo-L-alanylglycine [French] [ACD/IUPAC Name]
(2S)-2-AMINO-4-{[(1R)-1-(CARBOXYMETHYLCARBAMOYL)-2-SULFOETHYL]CARBAMOYL}BUTANOIC ACID
(2S)-2-AMINO-4-{[(1R)-1-[(CARBOXYMETHYL)CARBAMOYL]-2-SULFOETHYL]CARBAMOYL}BUTANOIC ACID
(S)-2-Amino-5-(((R)-1-((carboxymethyl)amino)-1-oxo-3-sulfopropan-2-yl)amino)-5-oxopentanoic acid
glutathione sulfonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS226290 [DBID]
AIDS-226290 [DBID]
T-705 & Guanosine [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 73.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -3.24
ACD/LogD (pH 5.5): -8.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 222 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 86.2±3.0 dyne/cm
Molar Volume: 217.7±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) =  -8.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  737.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-021  (Modified Grain method)
    Subcooled liquid VP: 5.89E-018 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):  1e+006
       log Kow used: -8.57 (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 :   2.35E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.873E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -8.57  (KowWin est)
  Log Kaw used:  -26.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4063
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2518  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.7375  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4002
   Biowin6 (MITI Non-Linear Model):   0.0789
 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):  7.85E-016 Pa (5.89E-018 mm Hg)
  Log Koa (Koawin est  ): 17.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E+009 
       Octanol/air (Koa) model:  6.87E+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 =  69.0180 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.860 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: -8.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.696E+024  hours   (1.957E+023 days)
    Half-Life from Model Lake : 5.123E+025  hours   (2.135E+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       3.75e-009       3.72         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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