ChemSpider 2D Image | N-Ethyl-L-alanine | C5H11NO2

N-Ethyl-L-alanine

  • Molecular FormulaC5H11NO2
  • Average mass117.146 Da
  • Monoisotopic mass117.078979 Da
  • ChemSpider ID10175616
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

65278-03-7 [RN]
L-Alanine, N-ethyl- [ACD/Index Name]
L-Alanine, N-ethyl- (9CI)
N-Ethyl-L-alanin [German] [ACD/IUPAC Name]
N-Ethyl-L-alanine [ACD/IUPAC Name]
N-Éthyl-L-alanine [French] [ACD/IUPAC Name]
(2S)-2-(ethylamino)propanoic acid
(S)-2-(Ethylamino)propanoic acid
64991-30-6 [RN]
Alanine, N-ethyl- (9CI)
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 201.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 48.2±6.0 kJ/mol
    Flash Point: 75.5±22.6 °C
    Index of Refraction: 1.441
    Molar Refractivity: 30.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.09
    ACD/LogD (pH 5.5): -2.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 49 Å2
    Polarizability: 12.0±0.5 10-24cm3
    Surface Tension: 34.4±3.0 dyne/cm
    Molar Volume: 114.9±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) =  -2.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  394.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  240.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.37E-008  (Modified Grain method)
        Subcooled liquid VP: 1.14E-005 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):  4.769e+004
           log Kow used: -2.03 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  5.26e+005 mg/L (25 deg C)
            Exper. Ref:  BEILSTEIN
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.1983e+005 mg/L
        Wat Sol (Exper. database match) =  526000.00
           Exper. Ref:  BEILSTEIN
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.35E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.736E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.03  (KowWin est)
      Log Kaw used:  -6.750  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.720
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9183
       Biowin2 (Non-Linear Model)     :   0.9568
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.3293  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.1076  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5776
       Biowin6 (MITI Non-Linear Model):   0.5896
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9011
     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):  0.00152 Pa (1.14E-005 mm Hg)
      Log Koa (Koawin est  ): 4.720
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00197 
           Octanol/air (Koa) model:  1.29E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0665 
           Mackay model           :  0.136 
           Octanol/air (Koa) model:  1.03E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  86.0723 E-12 cm3/molecule-sec
          Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.491 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.811
          Log Koc:  0.581 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -2.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.457E+005  hours   (6070 days)
        Half-Life from Model Lake : 1.589E+006  hours   (6.622E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       0.133           2.98         1000       
       Water     36.5            208          1000       
       Soil      63.3            416          1000       
       Sediment  0.0631          1.87e+003    0          
         Persistence Time: 338 hr
    
    
    
    
                        

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