ChemSpider 2D Image | (±)-Ibotenic acid | C5H6N2O4

(±)-Ibotenic acid

  • Molecular FormulaC5H6N2O4
  • Average mass158.112 Da
  • Monoisotopic mass158.032761 Da
  • ChemSpider ID1196

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(±)-Ibotenic acid
2552-55-8 [RN]
5-Isoxazoleacetic acid, α-amino-2,3-dihydro-3-oxo- [ACD/Index Name]
a-Amino-2,3-dihydro-3-oxo-5-isoxazoleacetic Acid
a-Amino-3-hydroxy-5-isoxazoleacetic Acid
Acide amino(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acétique
Acide amino(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acétique [French] [ACD/IUPAC Name]
Amino-(3-hydroxy-5-isoxazolyl)acetic acid
Amino(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetic acid [ACD/IUPAC Name]
Amino(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)essigsäure [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

44AS82FRSI [DBID]
UNII:44AS82FRSI [DBID]
2E2IFW45G0 [DBID]
C10600 [DBID]
CHEBI:5854 [DBID]
CHEMBL284895 [DBID]
EU-0100651 [DBID]
I2765_SIGMA [DBID]
L61L2F576C [DBID]
NSC 204850 [DBID]
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  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Soluble in water (10mM) and in 0.1M NaOH (100mM) Hello Bio HB0330
      Soluble to 10 mM in water Tocris Bioscience 0285, 285
      Soluble to 10 mM in water and to 100 mM in 1.1eq. NaOH Tocris Bioscience 0285, 285
  • Miscellaneous
    • Bio Activity:

      Biochemicals & small molecules/Agonists & activators Hello Bio HB0330
      Glutamate (Ionotropic) Receptors Tocris Bioscience 285
      Ion Channels Tocris Bioscience 285
      Ion channels/Ligand-gated ion channel/Ionotropic glutamate receptors/NMDA Hello Bio HB0330
      Ligand-gated Ion Channels Tocris Bioscience 285
      NMDA and metabotropic glutamate receptor agonist. Tocris Bioscience 0285, 285
      Non-selective NMDA / mGlu receptor agonist Hello Bio HB0330
      Non-selective NMDA agonist Tocris Bioscience 0285, 285
      Non-selective NMDA and mGlu receptor agonist (EC<sub>50</sub> values are 17, 43, 110, >1000 and >1000 &mu;M for mGlu<sub>5a</sub>, mGlu<sub>1a</sub>, mGlu<sub>2</sub>, mGlu<sub>4a</sub> and mGlu<sub>6</sub> receptors respectively). Shows excitotoxic actions. Used for cognitive dysfunction models for neurodegenerative disease research. Hello Bio HB0330

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

Density: 1.7±0.1 g/cm3
Boiling Point: 458.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 231.3±28.7 °C
Index of Refraction: 1.610
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.07
ACD/LogD (pH 5.5): -3.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 91.9±3.0 dyne/cm
Molar Volume: 95.8±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) =  -4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-009  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  2.259e+005
       log Kow used: -4.56 (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 :   2.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.214E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.56  (KowWin est)
  Log Kaw used:  -14.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8988
   Biowin2 (Non-Linear Model)     :   0.9253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2388  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0485  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4117
   Biowin6 (MITI Non-Linear Model):   0.2210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9608
 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):  0.000467 Pa (3.5E-006 mm Hg)
  Log Koa (Koawin est  ): 9.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00643 
       Octanol/air (Koa) model:  0.000695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  0.0527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.9665 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.809 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.264 (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: -4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.093E+012  hours   (1.289E+011 days)
    Half-Life from Model Lake : 3.374E+013  hours   (1.406E+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       8.73e-009       3.15         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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