ChemSpider 2D Image | 3-{4-[(2S)-2-Amino-2-carboxyethyl]-1H-imidazol-2-yl}-1-carboxy-N-methyl-1-propanaminium | C11H19N4O4

3-{4-[(2S)-2-Amino-2-carboxyethyl]-1H-imidazol-2-yl}-1-carboxy-N-methyl-1-propanaminium

  • Molecular FormulaC11H19N4O4
  • Average mass271.292 Da
  • Monoisotopic mass271.140076 Da
  • ChemSpider ID389379
  • Charge - Charge

    defined stereocentres - 1 of 2 defined stereocentres


More details:






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

3-{4-[(2S)-2-Amino-2-carboxyethyl]-1H-imidazol-2-yl}-1-carboxy-N-methyl-1-propanaminium [German] [ACD/IUPAC Name]
3-{4-[(2S)-2-Amino-2-carboxyethyl]-1H-imidazol-2-yl}-1-carboxy-N-methyl-1-propanaminium [ACD/IUPAC Name]
3-{4-[(2S)-2-Amino-2-carboxyéthyl]-1H-imidazol-2-yl}-1-carboxy-N-méthyl-1-propanaminium [French] [ACD/IUPAC Name]
L-Histidine, 2-[3-carboxy-3-(methylamino)propyl]-, conjugate monoacid [ACD/Index Name]
(3-{4-[(2S)-2-amino-2-carboxyethyl]-3H-imidazol-2-yl}-1-carboxypropyl)(methyl)azanium
[3-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]]-1-carboxy- propyl]-methyl-ammonium
1-carboxy-3-(L-histidin-2-yl)-N-methylpropan-1-aminium
2-(3-Carboxy-3-(methylammonio)propyl)-L-histidine
2-[3-Carboxy-3-(methylammonio)propyl]-His
2-[3-Carboxy-3-(methylammonio)propyl]-histidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C04692 [DBID]

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

Density:
Boiling Point: 624.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 331.4±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.61
ACD/LogD (pH 5.5): -4.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 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) =  -4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-013  (Modified Grain method)
    Subcooled liquid VP: 4.64E-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):  4.899e+005
       log Kow used: -4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7637e+005 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 :   5.47E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.742E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.10  (KowWin est)
  Log Kaw used:  -18.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1812
   Biowin2 (Non-Linear Model)     :   0.9788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2303  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1784  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1822
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8399
 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):  6.19E-008 Pa (4.64E-010 mm Hg)
  Log Koa (Koawin est  ): 14.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.5 
       Octanol/air (Koa) model:  87.1 
   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 = 232.2869 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 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    :  192.9
      Log Koc:  2.285 

 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: -4.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.76E+017  hours   (7.332E+015 days)
    Half-Life from Model Lake :  1.92E+018  hours   (7.999E+016 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       6.25e-010       1.11         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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