ChemSpider 2D Image | 3-(4,6-Dichloro-2-carboxyindol-3-yl)propionic acid | C12H9Cl2NO4

3-(4,6-Dichloro-2-carboxyindol-3-yl)propionic acid

  • Molecular FormulaC12H9Cl2NO4
  • Average mass302.110 Da
  • Monoisotopic mass300.990875 Da
  • ChemSpider ID394150

More details:

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

130798-51-5 [RN]
1H-Indole-3-propanoic acid, 2-carboxy-4,6-dichloro- [ACD/Index Name]
3-(2-Carboxyethyl)-4,6-dichlor-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
3-(2-Carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID
3-(4,6-Dichloro-2-carboxyindol-3-yl)propionic acid
Acide 3-(2-carboxyéthyl)-4,6-dichloro-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
101861-63-6 [RN]
2-​carboxy-​4,​6-​dichloro-1H-​indole-​3-​propanoic acid
2-?carboxy-?4,?6-?dichloro-1H-?indole-?3-?propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Mdl 29951 [DBID]
Mdl-29951 [DBID]
Maybridge3_007017 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      NMDAR TargetMol T1897

    • Bio Activity:

      MDL-29951 is a novel glycine antagonist of NMDA receptor activation (Ki=0.14 mM, [3H]glycine binding) in vitro and in vivo. MedChem Express
      MDL-29951 is a novel glycine antagonist of NMDA receptor activation (Ki=0.14 mM, [3H]glycine binding) in vitro and in vivo.; IC50 value: 0.14 mM ([3H]glycine binding) [1]; Target: NMDA receptor; in vitro: MDL-29951 was approximately 2000-fold selective for the glycine binding site relative to the glutamate recognition sites. MedChem Express HY-16312
      MDL-29951 is a novel glycine antagonist of NMDA receptor activation (Ki=0.14 mM, [3H]glycine binding) in vitro and in vivo.;IC50 value: 0.14 mM ([3H]glycine binding) [1];Target: NMDA receptor;In vitro: MDL-29951 was approximately 2000-fold selective for the glycine binding site relative to the glutamate recognition sites. MDL-29951 completely inhibited the use-dependent binding of [3H]N-[1-(2-thienyl) cyclohexyl]-piperidine and was noncompetitive, glycine-reversible inhibitor of both NMDA-induced biochemical and electrophysiological responses in brain slice preparations [1]. MDL-29951, an antagonist of the glycine site of the NMDA receptor, has been found to be an allosteric inhibitor of the enzyme fructose 1,6-bisphosphatase [2]. MDL29951 did not activate any of the known uracil or adenine nucleotide-activated P2Y receptors or cysteinyl leukotriene receptors [3].;In vivo: MDL-29951 produced parallel rightward shifts in the glycine requirement for demonstration of NMDA-stimulated MedChem Express HY-16312
      Membrane Tranporter/Ion Channel MedChem Express HY-16312
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-16312
      Neuroscience TargetMol T1897
      NMDA Receptor MedChem Express HY-16312
      NMDA Receptor TargetMol T1897

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

Density: 1.7±0.1 g/cm3
Boiling Point: 582.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 306.1±28.7 °C
Index of Refraction: 1.707
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.13
ACD/LogD (pH 7.4): -1.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 78.7±3.0 dyne/cm
Molar Volume: 182.3±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-010  (Modified Grain method)
    Subcooled liquid VP: 3.73E-008 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):  29.34
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.07 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 :   1.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.460E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -14.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5431
   Biowin2 (Non-Linear Model)     :   0.1585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3940
   Biowin6 (MITI Non-Linear Model):   0.0752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1972
 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):  4.97E-006 Pa (3.73E-008 mm Hg)
  Log Koa (Koawin est  ): 17.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.603 
       Octanol/air (Koa) model:  1.86E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5417 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4007
      Log Koc:  3.603 

 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: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.511E+012  hours   (3.963E+011 days)
    Half-Life from Model Lake : 1.038E+014  hours   (4.323E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       2.69e-008       12.5         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.879           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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