ChemSpider 2D Image | his-glu | C11H16N4O5

his-glu

  • Molecular FormulaC11H16N4O5
  • Average mass284.268 Da
  • Monoisotopic mass284.112061 Da
  • ChemSpider ID5374150

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Acide L-histidyl-L-glutamique [French] [ACD/IUPAC Name]
his-glu
L-Glutamic acid, L-histidyl- [ACD/Index Name]
L-Histidyl-L-glutamic acid [ACD/IUPAC Name]
L-Histidyl-L-glutaminsäure [German] [ACD/IUPAC Name]
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
(S)-2-((S)-2-Amino-3-(1H-imidazol-4-yl)propanamido)pentanedioic acid
53634-28-9 [RN]
CHEBI:73928
He
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  • Miscellaneous

    • Chemical Class:

      A dipeptide formed from <stereo>L</stereo>-histidine and <stereo>L</stereo>-glutamic acid residues. ChEBI CHEBI:73928
      A dipeptide formed from L-histidine and L-glutamic acid residues. ChEBI CHEBI:73928

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

Density: 1.5±0.1 g/cm3
Boiling Point: 746.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 405.3±32.9 °C
Index of Refraction: 1.606
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -2.92
ACD/LogD (pH 5.5): -4.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 80.7±3.0 dyne/cm
Molar Volume: 192.5±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) =  -2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-015  (Modified Grain method)
    Subcooled liquid VP: 5.22E-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):  7.19e+004
       log Kow used: -2.33 (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
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.33  (KowWin est)
  Log Kaw used:  -21.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1762
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1956  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3889  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3469
   Biowin6 (MITI Non-Linear Model):   0.1155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2267
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.96E-010 Pa (5.22E-012 mm Hg)
  Log Koa (Koawin est  ): 19.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E+003 
       Octanol/air (Koa) model:  3.84E+006 
   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 = 146.8931 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.874 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    :  69.83
      Log Koc:  1.844 

 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: -2.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+020  hours   (5.619E+018 days)
    Half-Life from Model Lake : 1.471E+021  hours   (6.13E+019 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       7.99e-011       1.75         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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