ChemSpider 2D Image | (2S)-2-Ammonio-5-{[(1R)-1-carboxylato-2-sulfanylethyl]amino}-5-oxopentanoate | C8H13N2O5S

(2S)-2-Ammonio-5-{[(1R)-1-carboxylato-2-sulfanylethyl]amino}-5-oxopentanoate

  • Molecular FormulaC8H13N2O5S
  • Average mass249.265 Da
  • Monoisotopic mass249.055069 Da
  • ChemSpider ID5415639
  • 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-{[(1R)-1-carboxylato-2-sulfanylethyl]amino}-5-oxopentanoat [German] [ACD/IUPAC Name]
(2S)-2-Ammonio-5-{[(1R)-1-carboxylato-2-sulfanylethyl]amino}-5-oxopentanoate [ACD/IUPAC Name]
(2S)-2-Ammonio-5-{[(1R)-1-carboxylato-2-sulfanyléthyl]amino}-5-oxopentanoate [French] [ACD/IUPAC Name]
L-Cysteine, L-γ-glutamyl-, inner salt, ion(1-) [ACD/Index Name]
(2S)-2-azaniumyl-5-{[(1R)-1-carboxylato-2-sulfanylethyl]amino}-5-oxopentanoate
L-γ-glutamyl-L-cysteinate
L-γ-glutamyl-L-cysteinate anion
L-γ-glutamyl-L-cysteinate(1-)

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

ZINC03870040 [DBID]
  • Miscellaneous
    • Chemical Class:

      Conjugate base of L-gamma-glutamyl-L-cysteine arising from deprotonation of both carboxy groups and protonation of the primary amino group; major spe; cies at pH 7.3. ChEBI CHEBI:58173

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

Density:
Boiling Point: 592.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 96.5±6.0 kJ/mol
Flash Point: 312.1±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.66
ACD/LogD (pH 5.5): -4.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 176 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) =  -4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-012  (Modified Grain method)
    Subcooled liquid VP: 6.9E-009 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):  8.006e+004
       log Kow used: -4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1939e+005 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 :   4.62E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.58  (KowWin est)
  Log Kaw used:  -18.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1378
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3455  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5065  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5367
   Biowin6 (MITI Non-Linear Model):   0.3230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5653
 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):  9.2E-007 Pa (6.9E-009 mm Hg)
  Log Koa (Koawin est  ): 14.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26 
       Octanol/air (Koa) model:  34.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.3241 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.48
      Log Koc:  1.736 

 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: -4.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.005E+017  hours   (8.353E+015 days)
    Half-Life from Model Lake : 2.187E+018  hours   (9.113E+016 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       5.1e-011        2.61         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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