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Search term: 5730896 (Found by CSID)
ChemSpider 2D Image | L-Threonyl-L-lysyl-L-tyrosine | C19H30N4O6

L-Threonyl-L-lysyl-L-tyrosine

  • Molecular FormulaC19H30N4O6
  • Average mass410.465 Da
  • Monoisotopic mass410.216522 Da
  • ChemSpider ID5730896

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

L-Threonyl-L-lysyl-L-tyrosin [German] [ACD/IUPAC Name]
L-Threonyl-L-lysyl-L-tyrosine [ACD/IUPAC Name]
L-Thréonyl-L-lysyl-L-tyrosine [French] [ACD/IUPAC Name]
L-Tyrosine, L-threonyl-L-lysyl- [ACD/Index Name]
(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
(S)-2-[(S)-6-Amino-2-((2S,3R)-2-amino-3-hydroxy-butyrylamino)-hexanoylamino]-3-(4-hydroxy-phenyl)-propionic acid
41961-62-0 [RN]
CHEMBL363832
H-Thr-Lys-Tyr-OH
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL363832/
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 819.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 124.9±3.0 kJ/mol
    Flash Point: 449.6±34.3 °C
    Index of Refraction: 1.587
    Molar Refractivity: 105.9±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 9
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: -0.55
    ACD/LogD (pH 5.5): -4.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 188 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 63.3±3.0 dyne/cm
    Molar Volume: 315.1±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-022  (Modified Grain method)
    Subcooled liquid VP: 3.97E-018 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):  1279
       log Kow used: -0.49 (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
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.096E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -27.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6820
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7386  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2391  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1899
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6874
 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):  5.29E-016 Pa (3.97E-018 mm Hg)
  Log Koa (Koawin est  ): 26.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E+009 
       Octanol/air (Koa) model:  1.07E+014 
   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 = 171.5097 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  310.2
      Log Koc:  2.492 

 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: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.554E+025  hours   (2.731E+024 days)
    Half-Life from Model Lake : 7.149E+026  hours   (2.979E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.71e-010       1.5          1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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