ChemSpider 2D Image | Mimosine | C8H10N2O4

Mimosine

  • Molecular FormulaC8H10N2O4
  • Average mass198.176 Da
  • Monoisotopic mass198.064056 Da
  • ChemSpider ID389405
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(2S)-2-amino-3-(3-hydroxy-4-oxo-1,4-dihydropyridin-1-yl)propanoic acid
(S)-α-Amino-β-[1-(3-hydroxy-4-oxopyridine)]propionic acid
1(4H)-Pyridinepropanoic acid, α-amino-3-hydroxy-4-oxo-, (S)-
1(4H)-Pyridinepropanoic acid, α-amino-3-hydroxy-4-oxo-, (αS)-
207-905-1 [EINECS]
3-(3-Hydroxy-4-oxo-1(4H)-pyridinyl)-L-alanin [German] [ACD/IUPAC Name]
3-(3-Hydroxy-4-oxo-1(4H)-pyridinyl)-L-alanine [ACD/IUPAC Name]
3-(3-Hydroxy-4-oxo-1(4H)-pyridinyl)-L-alanine [French] [ACD/IUPAC Name]
L-Alanine, 3-(3-hydroxy-4-oxo-1(4H)-pyridinyl)- [ACD/Index Name]
Leucaenine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Z46B1LUI5N [DBID]
AIDS012113 [DBID]
AIDS-012113 [DBID]
Bio1_000356 [DBID]
Bio1_000845 [DBID]
Bio1_001334 [DBID]
C04771 [DBID]
CHEBI:29063 [DBID]
M0253_SIGMA [DBID]
NCGC00016470-01 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An <stereo>L</stereo>-<locant>alpha</locant>-amino acid that is propionic acid substituted by an amino group at position 2 and a 3-hydroxy-4-oxopyridin-1(4<element>H</element>)-yl group at position 3 (the 2<stereo>S</stereo>-stereoisomer). It a non-protein plant amino acid isolated from <ital>Mimosa pudica</ital>. ChEBI CHEBI:29063, CHEBI:77689
      An amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of <stereo>L</stereo>-mimosine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI CHEBI:29063, CHEBI:77689
      An amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of L-mimosine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77689, CHEBI:77689
      An L-alpha-amino acid that is propionic acid substituted by an amino group at position 2 and a 3-hydroxy-4-oxopyridin-1(4H)-yl group at position 3 (the 2S-stereoisomer). It a non-protein plant amino a cid isolated from Mimosa pudica. ChEBI CHEBI:29063
      An L-alpha-amino acid that is propionic acid substituted by an amino group at position 2 and a 3-hydroxy-4-oxopyridin-1(4H)-yl group at position 3 ; (the 2S-stereoisomer). It a non-protein plant amino acid isolated from Mimosa pudica. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29063

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 428.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±6.0 kJ/mol
Flash Point: 213.0±28.7 °C
Index of Refraction: 1.646
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -3.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 85.9±3.0 dyne/cm
Molar Volume: 128.3±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) =  -4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-012  (Modified Grain method)
    MP  (exp database):  228 dec deg C
    Subcooled liquid VP: 1.05E-009 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: -4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2608e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.818E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.72  (KowWin est)
  Log Kaw used:  -13.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8400
   Biowin2 (Non-Linear Model)     :   0.5961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0330  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8099  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5484
   Biowin6 (MITI Non-Linear Model):   0.2825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4943
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 9.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  0.000459 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.0354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.0048 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.917 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -4.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.31E+012  hours   (1.379E+011 days)
    Half-Life from Model Lake : 3.611E+013  hours   (1.505E+012 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       1.34e-006       1.79         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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