ChemSpider 2D Image | Ethyl N-(2-hydroxy-4-methylpentanoyl)-L-tyrosinate | C17H25NO5

Ethyl N-(2-hydroxy-4-methylpentanoyl)-L-tyrosinate

  • Molecular FormulaC17H25NO5
  • Average mass323.384 Da
  • Monoisotopic mass323.173279 Da
  • ChemSpider ID166693

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

Ethyl N-(2-hydroxy-4-methylpentanoyl)-L-tyrosinate [ACD/IUPAC Name]
Ethyl-N-(2-hydroxy-4-methylpentanoyl)-L-tyrosinat [German] [ACD/IUPAC Name]
L-Tyrosine, N-(2-hydroxy-4-methyl-1-oxopentyl)-, ethyl ester [ACD/Index Name]
N-(2-Hydroxy-4-méthylpentanoyl)-L-tyrosinate d'éthyle [French] [ACD/IUPAC Name]
72255-22-2 [RN]
DL-Tyrosine, N-(2-hydroxy-4-methyl-1-oxopentyl)-, ethyl ester
ETHYL (2S)-2-(2-HYDROXY-4-METHYLPENTANAMIDO)-3-(4-HYDROXYPHENYL)PROPANOATE
α-Hydroxyisocaproyltyrosine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 530.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 274.4±30.1 °C
Index of Refraction: 1.534
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.25
ACD/KOC (pH 5.5): 389.95
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.11
ACD/KOC (pH 7.4): 388.17
Polar Surface Area: 96 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 277.3±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-012  (Modified Grain method)
    Subcooled liquid VP: 3.74E-010 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):  924.3
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9247e+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 :   8.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.975E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -12.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3071
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9162  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3710
   Biowin6 (MITI Non-Linear Model):   0.2666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5342
 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):  4.99E-008 Pa (3.74E-010 mm Hg)
  Log Koa (Koawin est  ): 14.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.2 
       Octanol/air (Koa) model:  48.5 
   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 =  65.6915 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.954 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    :  414.5
      Log Koc:  2.618 

 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 = 0.062 (BCF = 1.153)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.258E+011  hours   (5.241E+009 days)
    Half-Life from Model Lake : 1.372E+012  hours   (5.718E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000278        3.91         1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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