ChemSpider 2D Image | Ethyl L-tyrosinate | C11H15NO3

Ethyl L-tyrosinate

  • Molecular FormulaC11H15NO3
  • Average mass209.242 Da
  • Monoisotopic mass209.105194 Da
  • ChemSpider ID63545
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

213-442-6 [EINECS]
949-67-7 [RN]
Ethyl L-tyrosinate [ACD/IUPAC Name]
Ethyl-L-tyrosinat [German] [ACD/IUPAC Name]
L-Tyrosinate d'éthyle [French] [ACD/IUPAC Name]
L-Tyrosine Ethyl Ester
L-Tyrosine, ethyl ester [ACD/Index Name]
MFCD00063046 [MDL number]
QR D1YZVO2 &&L or S Form [WLN]
Tyrosine, ethyl ester, L-
More...

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

17RPW76A9G [DBID]
C01458 [DBID]
NSC 519993 [DBID]
UNII:17RPW76A9G [DBID]
UNII-17RPW76A9G [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 343.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 161.4±23.7 °C
Index of Refraction: 1.553
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 29.88
Polar Surface Area: 73 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 177.7±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) =  1.04
    Log Kow (Exper. database match) =  0.72
       Exper. Ref:  Huang,CH et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  3.685e+005
       log Kow used: 0.72 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6414e+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 :   5.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (exp database)
  Log Kaw used:  -9.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1464
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8829  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7892  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5072
   Biowin6 (MITI Non-Linear Model):   0.4601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5430
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 10.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  0.00592 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.4331 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  958.6
      Log Koc:  2.982 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (expkow database)

 Volatilization from Water:
    Henry LC:  5.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.589E+008  hours   (6.621E+006 days)
    Half-Life from Model Lake : 1.733E+009  hours   (7.223E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000123        3.59         1000       
   Water     36.5            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 596 hr




                    

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