ChemSpider 2D Image | Etilevodopa | C11H15NO4

Etilevodopa

  • Molecular FormulaC11H15NO4
  • Average mass225.241 Da
  • Monoisotopic mass225.100113 Da
  • ChemSpider ID148944
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-3,4-Dihydroxy-L-phenylalanine, ethyl ester
2(S)-Amino-3-(3,4-dihydroxyphenyl)propionic acid ethyl ester
3,4-Dihydroxy-L-phenylalanine ethyl ester
37178-37-3 [RN]
3-Hydroxy-L-tyrosinate d'éthyle [French] [ACD/IUPAC Name]
3-Hydroxy-L-tyrosine ethyl ester
895X917GYE
Ethyl 3-hydroxy-L-tyrosinate [ACD/IUPAC Name]
Ethyl-3-hydroxy-L-tyrosinat [German] [ACD/IUPAC Name]
etilevodopa [Spanish] [INN]
More...

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

7818 [DBID]
TV-1203 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 394.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 192.2±26.5 °C
    Index of Refraction: 1.581
    Molar Refractivity: 58.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.46
    ACD/LogD (pH 5.5): -1.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.47
    Polar Surface Area: 93 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 176.2±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) =  0.56
        Log Kow (Exper. database match) =  0.28
           Exper. Ref:  Marrel,C et al. (1985)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  364.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  139.37  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.11E-007  (Modified Grain method)
        Subcooled liquid VP: 4.43E-006 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):  7.207e+005
           log Kow used: 0.28 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 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 :   5.54E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.279E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.28  (exp database)
      Log Kaw used:  -13.645  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.925
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2546
       Biowin2 (Non-Linear Model)     :   0.9994
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9040  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8059  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5156
       Biowin6 (MITI Non-Linear Model):   0.4370
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7192
     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):  0.000591 Pa (4.43E-006 mm Hg)
      Log Koa (Koawin est  ): 13.925
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00508 
           Octanol/air (Koa) model:  20.7 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.155 
           Mackay model           :  0.289 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  87.9811 E-12 cm3/molecule-sec
          Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.459 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1585
          Log Koc:  3.200 
    
     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: 0.28 (expkow database)
    
     Volatilization from Water:
        Henry LC:  5.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.586E+012  hours   (6.609E+010 days)
        Half-Life from Model Lake :  1.73E+013  hours   (7.21E+011 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       1.57e-008       2.92         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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