ChemSpider 2D Image | 1-[(2,2-Dimethylpropanoyl)oxy]ethyl 3-hydroxy-alpha-methyl-L-tyrosinate | C17H25NO6

1-[(2,2-Dimethylpropanoyl)oxy]ethyl 3-hydroxy-α-methyl-L-tyrosinate

  • Molecular FormulaC17H25NO6
  • Average mass339.384 Da
  • Monoisotopic mass339.168182 Da
  • ChemSpider ID79503

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

1-[(2,2-Dimethylpropanoyl)oxy]ethyl 3-hydroxy-α-methyl-L-tyrosinate [ACD/IUPAC Name]
1-[(2,2-Dimethylpropanoyl)oxy]ethyl-3-hydroxy-α-methyl-L-tyrosinat [German] [ACD/IUPAC Name]
279-793-2 [EINECS]
3-Hydroxy-α-méthyl-L-tyrosinate de 1-[(2,2-diméthylpropanoyl)oxy]éthyle [French] [ACD/IUPAC Name]
81660-38-0 [RN]
L-Tyrosine, 3-hydroxy-α-methyl-, 1-(2,2-dimethyl-1-oxopropoxy)ethyl ester [ACD/Index Name]
1-(2,2-DIMETHYLPROPIONYLOXY)ETHYL 3-HYDROXY-A-METHYL-L-TYROSINATE
1-(2,2-dimethylpropionyloxy)ethyl 3-hydroxy-α-methyl-L-tyrosinate
1-[(2,2-DIMETHYLPROPANOYL)OXY]ETHYL (2S)-2-AMINO-3-(3,4-DIHYDROXYPHENYL)-2-METHYLPROPANOATE
methyldopa pivaloyloxyethyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 489.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 249.6±27.3 °C
Index of Refraction: 1.546
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.82
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 8.76
ACD/KOC (pH 7.4): 154.45
Polar Surface Area: 119 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 278.8±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-007 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):  7442
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.166e+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 :   4.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.778E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -15.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0066
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6072
   Biowin6 (MITI Non-Linear Model):   0.3416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1217
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 17.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  1.01E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.2428 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4339
      Log Koc:  3.637 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.044E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.869  days   
  Kb Half-Life at pH 7:       2.105  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.718 (BCF = 5.219)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.631E+014  hours   (1.096E+013 days)
    Half-Life from Model Lake :  2.87E+015  hours   (1.196E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       3.97e-010       3.01         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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