ChemSpider 2D Image | N-Methyl-L-phenylalanine | C10H13NO2

N-Methyl-L-phenylalanine

  • Molecular FormulaC10H13NO2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5324052
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

N-Methyl-L-phenylalanine [ACD/IUPAC Name]
L-phenylalanine, N-methyl- [ACD/Index Name]
N-Methyl-L-phenylalanin [German] [ACD/IUPAC Name]
N-Méthyl-L-phénylalanine [French] [ACD/IUPAC Name]
N-methyl-L-phenylalanine zwitterion
N-Methylphenylalanine [ACD/IUPAC Name]
(2S)-2-(methylamino)-3-phenylpropanoic acid
(2S)-2-(methylamino)-3-phenyl-propanoic acid
(2S)-2-(methylazaniumyl)-3-phenylpropanoate
(S)-2-(Methylamino)-3-phenylpropanoic acid
More...

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

02452_FLUKA [DBID]
ZINC00403058 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 074765
    • Chemical Class:

      A phenylalanine derivative consisting of <stereo>L</stereo>-phenylalanine having a methyl substuent attached to the <locant>alpha</locant>-amino function. ChEBI CHEBI:43980, CHEBI:61883
      Zwitterionic form of <element>N</element>-methyl-<stereo>L</stereo>-phenylalanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. ChEBI CHEBI:43980, CHEBI:61883

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-009  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  1e+006
       log Kow used: -1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1201.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.90  (KowWin est)
  Log Kaw used:  -15.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9172
   Biowin2 (Non-Linear Model)     :   0.9698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1127  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9096  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2830
   Biowin6 (MITI Non-Linear Model):   0.2907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0410
 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):  3.77E-005 Pa (2.83E-007 mm Hg)
  Log Koa (Koawin est  ): 13.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0795 
       Octanol/air (Koa) model:  3.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.864 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4224 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.07
      Log Koc:  1.940 

 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: -1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.891E+013  hours   (1.621E+012 days)
    Half-Life from Model Lake : 4.245E+014  hours   (1.769E+013 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       2.4e-009        10.5         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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