ChemSpider 2D Image | Methyl L-tyrosyl-L-tyrosinate | C19H22N2O5

Methyl L-tyrosyl-L-tyrosinate

  • Molecular FormulaC19H22N2O5
  • Average mass358.388 Da
  • Monoisotopic mass358.152863 Da
  • ChemSpider ID133724

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Tyrosine, L-tyrosyl-, methyl ester [ACD/Index Name]
L-Tyrosyl-L-tyrosinate de méthyle [French] [ACD/IUPAC Name]
Methyl L-tyrosyl-L-tyrosinate [ACD/IUPAC Name]
Methyl-L-tyrosyl-L-tyrosinat [German] [ACD/IUPAC Name]
13022-41-8 [RN]
Ltltme
L-Tyrosine, N-L-tyrosyl-, methyl ester
METHYL (2S)-2-[(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANAMIDO]-3-(4-HYDROXYPHENYL)PROPANOATE
methyl (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
tyrosyltyrosine methyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 642.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 342.2±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.35
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.67
ACD/KOC (pH 7.4): 81.62
Polar Surface Area: 122 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 276.2±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-014  (Modified Grain method)
    Subcooled liquid VP: 9.19E-012 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):  967.7
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.653e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.066E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -19.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4560
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7506  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1314
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6395
 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):  1.23E-009 Pa (9.19E-012 mm Hg)
  Log Koa (Koawin est  ): 21.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+003 
       Octanol/air (Koa) model:  7.31E+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 = 132.6720 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 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    :  6.915E+004
      Log Koc:  4.840 

 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 = 0.504 (BCF = 3.192)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.719E+018  hours   (1.55E+017 days)
    Half-Life from Model Lake : 4.058E+019  hours   (1.691E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       5.2e-010        1.93         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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