ChemSpider 2D Image | Methyl N-acetyl-L-leucyl-L-tyrosinate | C18H26N2O5

Methyl N-acetyl-L-leucyl-L-tyrosinate

  • Molecular FormulaC18H26N2O5
  • Average mass350.409 Da
  • Monoisotopic mass350.184174 Da
  • ChemSpider ID2339788

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Tyrosine, N-acetyl-L-leucyl-, methyl ester [ACD/Index Name]
Methyl N-acetyl-L-leucyl-L-tyrosinate [ACD/IUPAC Name]
Methyl-N-acetyl-L-leucyl-L-tyrosinat [German] [ACD/IUPAC Name]
N-Acétyl-L-leucyl-L-tyrosinate de méthyle [French] [ACD/IUPAC Name]
32450-39-8 [RN]
34041-48-0 [RN]
L-Tyrosine, N-(N-acetyl-L-leucyl)-, methyl ester
METHYL (2S)-2-[(2S)-2-ACETAMIDO-4-METHYLPENTANAMIDO]-3-(4-HYDROXYPHENYL)PROPANOATE
N-acetylleucyl-tyrosine methyl ester
N-Acetyl-L-leucyl-L-tyrosine methyl ester
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 609.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 322.5±31.5 °C
Index of Refraction: 1.527
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.47
ACD/KOC (pH 5.5): 160.66
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.44
ACD/KOC (pH 7.4): 159.93
Polar Surface Area: 105 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 302.2±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-013  (Modified Grain method)
    Subcooled liquid VP: 8.68E-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):  478.7
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7891e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.978E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -13.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3457
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9531  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2071
   Biowin6 (MITI Non-Linear Model):   0.0895
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3405
 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):  1.16E-008 Pa (8.68E-011 mm Hg)
  Log Koa (Koawin est  ): 15.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  259 
       Octanol/air (Koa) model:  1.35E+003 
   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 =  70.7832 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.813 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    :  4750
      Log Koc:  3.677 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.823 (BCF = 6.657)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.573E+012  hours   (1.072E+011 days)
    Half-Life from Model Lake : 2.807E+013  hours   (1.169E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       6.74e-005       3.63         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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