ChemSpider 2D Image | Methyl tyrosinate | C10H13NO3

Methyl tyrosinate

  • Molecular FormulaC10H13NO3
  • Average mass195.215 Da
  • Monoisotopic mass195.089539 Da
  • ChemSpider ID63818

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1080-06-4 [RN]
214-095-3 [EINECS]
l-tyrosine methyl ester
L-TYROSINE, METHYL ESTER [ACD/Index Name]
methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
Methyl tyrosinate [ACD/IUPAC Name]
Methyltyrosinat [German] [ACD/IUPAC Name]
Tyrosinate de méthyle [French] [ACD/IUPAC Name]
Tyrosine methyl ester
tyrosine methyl ester
More...

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

MFCD00002392 [DBID]
BAS 16578199 [DBID]
C03404 [DBID]
CCRIS 4038 [DBID]
CCRIS 4693 [DBID]
CHEBI:17215 [DBID]
MLS000028636 [DBID]
SMR000059192 [DBID]
T90808_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 330.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 153.4±23.7 °C
Index of Refraction: 1.561
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.91
Polar Surface Area: 73 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 161.2±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) =  0.55
    Log Kow (Exper. database match) =  0.29
       Exper. Ref:  Huang,CH et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-005  (Modified Grain method)
    MP  (exp database):  135-139 deg C
    Subcooled liquid VP: 0.000272 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):  1e+006
       log Kow used: 0.29 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4863e+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 :   4.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.497E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (exp database)
  Log Kaw used:  -9.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1531
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9139  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8095  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4995
   Biowin6 (MITI Non-Linear Model):   0.4540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5170
 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):  0.0363 Pa (0.000272 mm Hg)
  Log Koa (Koawin est  ): 10.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-005 
       Octanol/air (Koa) model:  0.00292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00298 
       Mackay model           :  0.00657 
       Octanol/air (Koa) model:  0.189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9890 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  519.7
      Log Koc:  2.716 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (expkow database)

 Volatilization from Water:
    Henry LC:  4.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.04E+008  hours   (8.5E+006 days)
    Half-Life from Model Lake : 2.225E+009  hours   (9.273E+007 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       9.42e-005       3.67         1000       
   Water     38              360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 586 hr

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