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Search term: 5731237 (Found by CSID)
ChemSpider 2D Image | H-Leu-His-Leu-OH | C18H31N5O4

H-Leu-His-Leu-OH

  • Molecular FormulaC18H31N5O4
  • Average mass381.470 Da
  • Monoisotopic mass381.237610 Da
  • ChemSpider ID5731237

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-({N-[(2S)-2-Ammonio-4-methylpentanoyl]-L-histidyl}amino)-4-methylpentanoat [German] [ACD/IUPAC Name]
(2S)-2-({N-[(2S)-2-Ammonio-4-methylpentanoyl]-L-histidyl}amino)-4-methylpentanoate [ACD/IUPAC Name]
(2S)-2-({N-[(2S)-2-Ammonio-4-méthylpentanoyl]-L-histidyl}amino)-4-méthylpentanoate [French] [ACD/IUPAC Name]
126828-33-9 [RN]
H-Leu-His-Leu-OH
L-Leucine, N-[(2S)-2-ammonio-4-methyl-1-oxopentyl]-L-histidyl-, inner salt [ACD/Index Name]
(2S)-2-[(2S)-2-[(2S)-2-AMINO-4-METHYLPENTANAMIDO]-3-(1H-IMIDAZOL-4-YL)PROPANAMIDO]-4-METHYLPENTANOIC ACID
(2S)-2-[[(2S)-2-[[(2S)-2-Azaniumyl-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate
(S)-2-((S)-2-((S)-2-amino-4-methylpentanamido)-3-(1H-imidazol-5-yl)propanamido)-4-methylpentanoic acid

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

ZINC04899772 [DBID]

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

    Density:
    Boiling Point: 750.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 114.8±3.0 kJ/mol
    Flash Point: 407.6±32.9 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 9
    #H bond donors: 6
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): -2.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 155 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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-018  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  674.1
       log Kow used: 0.90 (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 :   5.68E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.190E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -17.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2674
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5619  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0685  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1472
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3438
 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):  3.6E-012 Pa (2.7E-014 mm Hg)
  Log Koa (Koawin est  ): 18.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E+005 
       Octanol/air (Koa) model:  8.39E+005 
   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 = 168.2710 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.763 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    :  406.7
      Log Koc:  2.609 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+016  hours   (8.389E+014 days)
    Half-Life from Model Lake : 2.196E+017  hours   (9.151E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       7.3e-005        1.53         1000       
   Water     41.7            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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