Found 1 result

Search term: RWSXRVCMGQZWBV-WDSKDSINSA-M (Found by InChIKey (full match))
ChemSpider 2D Image | (2S)-2-Ammonio-5-({(2R)-1-[(carboxylatomethyl)amino]-1-oxo-3-sulfanyl-2-propanyl}amino)-5-oxopentanoate | C10H16N3O6S

(2S)-2-Ammonio-5-({(2R)-1-[(carboxylatomethyl)amino]-1-oxo-3-sulfanyl-2-propanyl}amino)-5-oxopentanoate

  • Molecular FormulaC10H16N3O6S
  • Average mass306.316 Da
  • Monoisotopic mass306.076538 Da
  • ChemSpider ID395015

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-Ammonio-5-({(2R)-1-[(carboxylatomethyl)amino]-1-oxo-3-sulfanyl-2-propanyl}amino)-5-oxopentanoat [German] [ACD/IUPAC Name]
(2S)-2-Ammonio-5-({(2R)-1-[(carboxylatomethyl)amino]-1-oxo-3-sulfanyl-2-propanyl}amino)-5-oxopentanoate [ACD/IUPAC Name]
(2S)-2-Ammonio-5-({(2R)-1-[(carboxylatométhyl)amino]-1-oxo-3-sulfanyl-2-propanyl}amino)-5-oxopentanoate [French] [ACD/IUPAC Name]
Glycine, L-γ-glutamyl-L-cysteinyl-, inner salt, ion(1-) [ACD/Index Name]
[Glu(-Cys)]n-Gly
[Glu(-Cys)]n-Gly(1-)
70-18-8 [RN]
glutathionate
glutathionate anion
glutathionate ion
More...

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

ZINC03830891 [DBID]
  • Miscellaneous

    • Chemical Class:

      A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. ChEBI CHEBI:57925

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

Density:
Boiling Point: 754.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 119.6±6.0 kJ/mol
Flash Point: 410.1±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.87
ACD/LogD (pH 5.5): -4.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 205 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-014  (Modified Grain method)
    MP  (exp database):  195 deg C
    Subcooled liquid VP: 5.46E-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):  1.927e+005
       log Kow used: -5.41 (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
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.870E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.41  (KowWin est)
  Log Kaw used:  -20.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3207
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1653  (weeks       )
   Biowin4 (Primary Survey Model) :   4.6296  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5430
   Biowin6 (MITI Non-Linear Model):   0.2551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0234
 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):  7.28E-010 Pa (5.46E-012 mm Hg)
  Log Koa (Koawin est  ): 15.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E+003 
       Octanol/air (Koa) model:  480 
   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 = 126.1477 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.017 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    :  64.24
      Log Koc:  1.808 

 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: -5.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.108E+019  hours   (8.782E+017 days)
    Half-Life from Model Lake : 2.299E+020  hours   (9.58E+018 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       1.17e-011       2.03         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