ChemSpider 2D Image | MFCD00037215 | C8H14N2O5

MFCD00037215

  • Molecular FormulaC8H14N2O5
  • Average mass218.207 Da
  • Monoisotopic mass218.090271 Da
  • ChemSpider ID389104

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

5875-41-2 [RN]
γ-Glutamylalanine
L-Alanine, L-γ-glutamyl- [ACD/Index Name]
L-γ-Glutamyl-L-alanin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-L-alanine [ACD/IUPAC Name]
L-γ-Glutamyl-L-alanine [French] [ACD/IUPAC Name]
MFCD00037215
γ-Glu-Ala
γ-L-Glutamyl-L-alanine
(2S)-2-amino-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

483834_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A <locant>gamma</locant>-glutamylalanine obtained by formal condensation of the <locant>gamma</locant>-carboxy group of <stereo>L</stereo>-glutamic acid with the amino group of <stereo>L</stereo>-alan ine. ChEBI CHEBI:50619
      A gamma-glutamylalanine obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of L-alan; ine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50619
      A gamma-glutamylalanine obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of L-alanine. ChEBI CHEBI:50619

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

Density: 1.4±0.1 g/cm3
Boiling Point: 564.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.7±6.0 kJ/mol
Flash Point: 295.1±30.1 °C
Index of Refraction: 1.528
Molar Refractivity: 49.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.57
ACD/LogD (pH 5.5): -4.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 160.2±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) =  -4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-011  (Modified Grain method)
    Subcooled liquid VP: 7.2E-008 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):  1.07e+005
       log Kow used: -4.52 (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 :   1.30E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.52  (KowWin est)
  Log Kaw used:  -17.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1530
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4164  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5528  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5831
   Biowin6 (MITI Non-Linear Model):   0.4441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4598
 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):  9.6E-006 Pa (7.2E-008 mm Hg)
  Log Koa (Koawin est  ): 12.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  1.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6585 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.2
      Log Koc:  1.450 

 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: -4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.653E+015  hours   (2.772E+014 days)
    Half-Life from Model Lake : 7.258E+016  hours   (3.024E+015 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       1.36e-010       4.61         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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