ChemSpider 2D Image | Homoglutathione | C11H19N3O6S

Homoglutathione

  • Molecular FormulaC11H19N3O6S
  • Average mass321.350 Da
  • Monoisotopic mass321.099457 Da
  • ChemSpider ID389334

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

18710-27-5 [RN]
Homoglutathione
L-γ-Glutamyl-L-cysteinyl-β-alanin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-L-cysteinyl-β-alanine [ACD/IUPAC Name]
L-γ-Glutamyl-L-cystéinyl-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, L-γ-glutamyl-L-cysteinyl- [ACD/Index Name]
(2S)-2-amino-5-[[(2R)-1-(2-carboxyethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
h-glu(cys-b-ala-oh)-oh
H-GLU(CYS-β-ALA-OH)-OH
γ-L-glutamyl-L-cysteinyl-β-alanine

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

C04544 [DBID]
CHEBI:17078 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 751.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 119.2±6.0 kJ/mol
Flash Point: 408.3±32.9 °C
Index of Refraction: 1.564
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -4.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 198 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 229.7±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) =  -5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-016  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  1.383e+005
       log Kow used: -5.34 (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 :   3.24E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.944E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.34  (KowWin est)
  Log Kaw used:  -21.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3141
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1343  (weeks       )
   Biowin4 (Primary Survey Model) :   4.6094  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5507
   Biowin6 (MITI Non-Linear Model):   0.2598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0494
 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):  3.59E-010 Pa (2.69E-012 mm Hg)
  Log Koa (Koawin est  ): 16.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+003 
       Octanol/air (Koa) model:  8.47E+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 = 128.8474 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 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    :  118.5
      Log Koc:  2.074 

 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: -5.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.239E+020  hours   (1.35E+019 days)
    Half-Life from Model Lake : 3.534E+021  hours   (1.472E+020 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       6.94e-011       1.99         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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