ChemSpider 2D Image | H-ALA-HIS-LYS-OH | C15H26N6O4

H-ALA-HIS-LYS-OH

  • Molecular FormulaC15H26N6O4
  • Average mass354.405 Da
  • Monoisotopic mass354.201538 Da
  • ChemSpider ID5731191

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

126828-32-8 [RN]
H-ALA-HIS-LYS-OH
L-Alanyl-L-histidyl-L-lysin [German] [ACD/IUPAC Name]
L-Alanyl-L-histidyl-L-lysine [ACD/IUPAC Name]
L-Alanyl-L-histidyl-L-lysine [French] [ACD/IUPAC Name]
L-Lysine, L-alanyl-L-histidyl- [ACD/Index Name]
(2S)-6-AMINO-2-[(2S)-2-[(2S)-2-AMINOPROPANAMIDO]-3-(1H-IMIDAZOL-4-YL)PROPANAMIDO]HEXANOIC ACID
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
[126828-32-8] [RN]
AHK
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 815.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 124.2±3.0 kJ/mol
    Flash Point: 446.8±34.3 °C
    Index of Refraction: 1.574
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 8
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: -1.89
    ACD/LogD (pH 5.5): -6.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 176 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 273.8±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) =  -1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-018  (Modified Grain method)
    Subcooled liquid VP: 1.45E-014 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):  1.182e+004
       log Kow used: -1.89 (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 :   2.50E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.420E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.89  (KowWin est)
  Log Kaw used:  -21.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4341
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6462  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1509  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1656
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5441
 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):  1.93E-012 Pa (1.45E-014 mm Hg)
  Log Koa (Koawin est  ): 20.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+006 
       Octanol/air (Koa) model:  3.1E+007 
   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 = 190.2774 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 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    :  122
      Log Koc:  2.086 

 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: -1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.409E+020  hours   (1.837E+019 days)
    Half-Life from Model Lake :  4.81E+021  hours   (2.004E+020 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       6.44e-009       1.35         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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