ChemSpider 2D Image | L-Theanine | C7H14N2O3

L-Theanine

  • Molecular FormulaC7H14N2O3
  • Average mass174.198 Da
  • Monoisotopic mass174.100449 Da
  • ChemSpider ID388498
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



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

L-Theanine
(2S)-2-amino-4-(ethylcarbamoyl)butanoic acid
(5Z)-5-(Ethylimino)-5-hydroxy-L-norvalin [German] [ACD/IUPAC Name]
(5Z)-5-(Ethylimino)-5-hydroxy-L-norvaline [ACD/IUPAC Name]
(5Z)-5-(Éthylimino)-5-hydroxy-L-norvaline [French] [ACD/IUPAC Name]
221-379-0 [EINECS]
3081-61-6 [RN]
8021PR16QO
L-Glutamine, N-ethyl- [ACD/Index Name]
L-Norvaline, 5-(ethylimino)-5-hydroxy-, (5Z)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C01047 [DBID]
CCRIS 4693 [DBID]
CHEBI:17394 [DBID]
KBio3_002133 [DBID]
KBioGR_002514 [DBID]
SDCCGMLS-0066811.P001 [DBID]
SPBio_001646 [DBID]
Spectrum2_001693 [DBID]
Spectrum3_001137 [DBID]
Spectrum4_001984 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-21051]
    • Safety:

      20/21/22 Novochemy [NC-21051]
      20/21/36/37/39 Novochemy [NC-21051]
      GHS07 Biosynth Q-201330
      GHS07; GHS09 Novochemy [NC-21051]
      H317 Biosynth Q-201330
      H332; H403 Novochemy [NC-21051]
      P280 Biosynth Q-201330
      P309+P311; P211; P242 Novochemy [NC-21051]
      R22 Novochemy [NC-21051]
      Warning Biosynth Q-201330
      Warning Novochemy [NC-21051]
      Xi Abblis Chemicals AB1007083
    • Chemical Class:

      A <element>N</element><smallsup>5</smallsup>-alkylglutamine where the alkyl group is ethyl. It has been isolated from green tea. ChEBI CHEBI:17394, CHEBI:58128
      amino acid Microsource [01505254]
      An amino acid zwitterion of <element>N</element><smallsup>5</smallsup>-ethyl-<stereo>L</stereo>-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 . ChEBI CHEBI:17394, CHEBI:58128
    • Drug Status:

      undetermined activity Microsource [01505254]
    • Compound Source:

      Thea sinensis Microsource [01505254]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3847
      Amino acid analog of glutamine and component of green tea. Shown to bind to AMPA, Kainate, NMDA and group I mGlu receptors. Displays neuroprotective effects in vivo. Promotes self-renewal of human emb ryonic stem cells (hESC). Tocris Bioscience 3847
      Amino acid analog of glutamine and component of green tea. Shown to bind to AMPA, Kainate, NMDA and group I mGlu receptors. Displays neuroprotective effects in vivo. Promotes self-renewal of human embryonic stem cells (hESC). Tocris Bioscience 3847
      Glutamate (Ionotropic) Receptors Tocris Bioscience 3847
      Glutamate (Metabotropic) Receptors Tocris Bioscience 3847
      Glutamate receptor ligand Tocris Bioscience 3847
      Ion Channels Tocris Bioscience 3847
      Ligand-gated Ion Channels Tocris Bioscience 3847
      Miscellaneous Glutamate Tocris Bioscience 3847

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

Density: 1.2±0.1 g/cm3
Boiling Point: 430.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±6.0 kJ/mol
Flash Point: 214.0±27.3 °C
Index of Refraction: 1.492
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -3.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 148.7±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) =  -3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-009  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  2.567e+004
       log Kow used: -3.54 (estimated)
       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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.081E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.54  (KowWin est)
  Log Kaw used:  -13.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1013
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1490  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2307  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6330
   Biowin6 (MITI Non-Linear Model):   0.6084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4648
 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):  0.000709 Pa (5.32E-006 mm Hg)
  Log Koa (Koawin est  ): 9.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00423 
       Octanol/air (Koa) model:  0.00197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.133 
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  0.136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0024 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -3.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.811E+011  hours   (3.671E+010 days)
    Half-Life from Model Lake : 9.612E+012  hours   (4.005E+011 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       2.81e-008       4.84         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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