ChemSpider 2D Image | 2-Ammonio-4-{4-[(2S)-2-ammonio-2-carboxylatoethyl]-1H-imidazol-2-yl}butanoate | C10H16N4O4

2-Ammonio-4-{4-[(2S)-2-ammonio-2-carboxylatoethyl]-1H-imidazol-2-yl}butanoate

  • Molecular FormulaC10H16N4O4
  • Average mass256.258 Da
  • Monoisotopic mass256.117157 Da
  • ChemSpider ID389308
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

2-Ammonio-4-{4-[(2S)-2-ammonio-2-carboxylatoethyl]-1H-imidazol-2-yl}butanoat [German] [ACD/IUPAC Name]
2-Ammonio-4-{4-[(2S)-2-ammonio-2-carboxylatoethyl]-1H-imidazol-2-yl}butanoate [ACD/IUPAC Name]
2-Ammonio-4-{4-[(2S)-2-ammonio-2-carboxylatoéthyl]-1H-imidazol-2-yl}butanoate [French] [ACD/IUPAC Name]
L-Histidine, 2-(3-amino-3-carboxypropyl)- [ACD/Index Name]
2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion
2-(3-amino-3-carboxypropyl)-L-histidine zwitterion
2-(3-carboxy-3-aminopropyl)-L-histidine
2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate
2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid
2-amino-4-{4-[(2S)-2-amino-2-carboxyethyl]-3H-imidazol-2-yl}butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C04441 [DBID]
CHEBI:17144 [DBID]
  • Miscellaneous
    • Chemical Class:

      A dizwitterionic form of 2-(3-amino-3-carboxypropyl)-<stereo>L</stereo>-histidine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. ChEBI CHEBI:17144, CHEBI:58031

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

Density:
Boiling Point: 638.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 339.8±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.85
ACD/LogD (pH 5.5): -5.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 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) =  -4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-013  (Modified Grain method)
    Subcooled liquid VP: 5.4E-010 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):  1e+006
       log Kow used: -4.56 (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 :   2.49E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.509E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.56  (KowWin est)
  Log Kaw used:  -18.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1879
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2613  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1987  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2236
   Biowin6 (MITI Non-Linear Model):   0.0443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9195
 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):  7.2E-008 Pa (5.4E-010 mm Hg)
  Log Koa (Koawin est  ): 14.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.7 
       Octanol/air (Koa) model:  66.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.0221 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 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    :  132.9
      Log Koc:  2.124 

 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: -4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.764E+017  hours   (1.568E+016 days)
    Half-Life from Model Lake : 4.106E+018  hours   (1.711E+017 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       3.65e-010       1.36         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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