ChemSpider 2D Image | Leu-Leu-Tyr | C21H33N3O5

Leu-Leu-Tyr

  • Molecular FormulaC21H33N3O5
  • Average mass407.504 Da
  • Monoisotopic mass407.242035 Da
  • ChemSpider ID79864
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(E)-N-[(2S)-2-{(E)-[(2S)-2-Amino-1-hydroxy-4-methylpentyliden]amino}-1-hydroxy-4-methylpentyliden]-L-tyrosin [German] [ACD/IUPAC Name]
(E)-N-[(2S)-2-{(E)-[(2S)-2-Amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]-L-tyrosine [ACD/IUPAC Name]
(E)-N-[(2S)-2-{(E)-[(2S)-2-Amino-1-hydroxy-4-méthylpentylidène]amino}-1-hydroxy-4-méthylpentylidène]-L-tyrosine [French] [ACD/IUPAC Name]
Leucylleucyltyrosine [ACD/IUPAC Name]
Leu-Leu-Tyr
L-Leucyl-L-leucyl-L-tyrosin [German] [ACD/IUPAC Name]
L-Leucyl-L-leucyl-L-tyrosine [ACD/IUPAC Name]
L-Leucyl-L-leucyl-L-tyrosine [French] [ACD/IUPAC Name]
L-Tyrosine, L-leucyl-L-leucyl- [ACD/Index Name]
L-Tyrosine, N-[(2S)-2-[[(1E,2S)-2-amino-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]-, (E)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C11331 [DBID]
ZINC04099087 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 605.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 320.0±34.3 °C
Index of Refraction: 1.568
Molar Refractivity: 108.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.06
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 331.1±7.0 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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-018  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  101.4
       log Kow used: 2.36 (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 :   8.48E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.845E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -18.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3708
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5608  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0707  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1440
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4540
 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):  2.32E-012 Pa (1.74E-014 mm Hg)
  Log Koa (Koawin est  ): 20.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+006 
       Octanol/air (Koa) model:  1.62E+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 = 120.1332 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 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    :  1.121E+004
      Log Koc:  4.049 

 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: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.394E+017  hours   (5.807E+015 days)
    Half-Life from Model Lake :  1.52E+018  hours   (6.335E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       1.06e-005       2.14         1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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