ChemSpider 2D Image | Homocarnosine | C10H16N4O3

Homocarnosine

  • Molecular FormulaC10H16N4O3
  • Average mass240.259 Da
  • Monoisotopic mass240.122238 Da
  • ChemSpider ID80527

More details:

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

2-[(4-Aminobutanoyl)amino]-3-(1H-imidazol-4-yl)propanoic acid
2-[(4-Aminobutanoyl)amino]-3-(1H-imidazol-4-yl)propansäure [German]
Acide 2-[(4-aminobutanoyl)amino]-3-(1H-imidazol-4-yl)propanoïque [French]
g-Aminobutyrylhistidine
Histidine, N-(4-amino-1-oxobutyl)- [ACD/Index Name]
Homocarnosine
N-(4-Aminobutanoyl)histidin [German] [ACD/IUPAC Name]
N-(4-Aminobutanoyl)histidine [ACD/IUPAC Name]
N-(4-Aminobutanoyl)histidine [French] [ACD/IUPAC Name]
N-(4-aminobutyryl)-Histidine
More...

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

C00884 [DBID]
NSC 92522 [DBID]
NSC92522 [DBID]
  • Miscellaneous

    • Chemical Class:

      A histidine derivative that is histidine in which one of the hydrogens attached to the <stereo>alpha</stereo>-amino group has been replaced by a 4-aminobutanoyl group. ChEBI CHEBI:28050
      A histidine derivative that is histidine in which one of the hydrogens attached to the alpha-amino group has been replaced by a 4-aminobutanoyl group. ChEBI CHEBI:28050
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 646.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 345.1±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 60.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.96
ACD/LogD (pH 5.5): -4.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 67.0±3.0 dyne/cm
Molar Volume: 180.9±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) =  -1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-013  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  1.759e+004
       log Kow used: -1.32 (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 :   4.94E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.565E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.32  (KowWin est)
  Log Kaw used:  -17.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1245
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9282  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3967
   Biowin6 (MITI Non-Linear Model):   0.2026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2317
 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):  6.53E-008 Pa (4.9E-010 mm Hg)
  Log Koa (Koawin est  ): 16.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.9 
       Octanol/air (Koa) model:  5.82E+003 
   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 = 140.9870 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 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    :  14.81
      Log Koc:  1.171 

 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: -1.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.837E+016  hours   (7.654E+014 days)
    Half-Life from Model Lake : 2.004E+017  hours   (8.35E+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       5.35e-009       1.82         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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