ChemSpider 2D Image | lys-tyr | C15H23N3O4

lys-tyr

  • Molecular FormulaC15H23N3O4
  • Average mass309.361 Da
  • Monoisotopic mass309.168854 Da
  • ChemSpider ID5384717

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

35978-98-4 [RN]
H-LYS-TYR-OH
L-Lysyl-L-tyrosin [German] [ACD/IUPAC Name]
L-Lysyl-L-tyrosine [ACD/IUPAC Name]
L-Lysyl-L-tyrosine [French] [ACD/IUPAC Name]
L-Tyrosine, L-lysyl- [ACD/Index Name]
lys-tyr
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CHEBI:73608
KY
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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: 632.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.4±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -3.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 244.9±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-014  (Modified Grain method)
    Subcooled liquid VP: 3.15E-011 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):  2131
       log Kow used: -0.03 (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 :   2.67E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.056E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -20.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3612
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8563  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3039
   Biowin6 (MITI Non-Linear Model):   0.0697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1590
 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):  4.2E-009 Pa (3.15E-011 mm Hg)
  Log Koa (Koawin est  ): 20.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  714 
       Octanol/air (Koa) model:  2.1E+008 
   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 = 131.8838 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 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    :  1725
      Log Koc:  3.237 

 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: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.857E+019  hours   (1.607E+018 days)
    Half-Life from Model Lake : 4.208E+020  hours   (1.753E+019 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       4.48e-011       1.95         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

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