ChemSpider 2D Image | H-Glu-Glu-Asp-OH | C14H21N3O10

H-Glu-Glu-Asp-OH

  • Molecular FormulaC14H21N3O10
  • Average mass391.331 Da
  • Monoisotopic mass391.122681 Da
  • ChemSpider ID8469283

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

130778-96-0 [RN]
Acide L-α-glutamyl-L-α-glutamyl-L-aspartique [French] [ACD/IUPAC Name]
H-Glu-Glu-Asp-OH
L-Aspartic acid, L-α-glutamyl-L-α-glutamyl- [ACD/Index Name]
L-α-Glutamyl-L-α-glutamyl-L-asparaginsäure [German] [ACD/IUPAC Name]
L-α-Glutamyl-L-α-glutamyl-L-aspartic acid [ACD/IUPAC Name]
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 868.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 137.0±6.0 kJ/mol
    Flash Point: 479.0±34.3 °C
    Index of Refraction: 1.572
    Molar Refractivity: 83.8±0.3 cm3
    #H bond acceptors: 13
    #H bond donors: 8
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 2
    ACD/LogP: -1.63
    ACD/LogD (pH 5.5): -6.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -7.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 233 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 80.6±3.0 dyne/cm
    Molar Volume: 254.8±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) =  -3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  783.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-019  (Modified Grain method)
    Subcooled liquid VP: 8.98E-016 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):  1.69e+005
       log Kow used: -3.51 (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 :   1.34E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.576E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.51  (KowWin est)
  Log Kaw used:  -29.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4261
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7088  (days-weeks  )
   Biowin4 (Primary Survey Model) :   5.2796  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6542
   Biowin6 (MITI Non-Linear Model):   0.2895
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2571
 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):  1.2E-013 Pa (8.98E-016 mm Hg)
  Log Koa (Koawin est  ): 25.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E+007 
       Octanol/air (Koa) model:  1.38E+013 
   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 =  76.9445 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.668 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    :  3078
      Log Koc:  3.488 

 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: -3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.643E+027  hours   (3.601E+026 days)
    Half-Life from Model Lake : 9.429E+028  hours   (3.929E+027 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       1.47e-014       3.34         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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