ChemSpider 2D Image | 2-Methyl-6-(phenylethynyl)pyridine | C14H11N

2-Methyl-6-(phenylethynyl)pyridine

  • Molecular FormulaC14H11N
  • Average mass193.244 Da
  • Monoisotopic mass193.089142 Da
  • ChemSpider ID2291589

More details:






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

2-Methyl-6-(phenylethinyl)pyridin [German] [ACD/IUPAC Name]
2-Methyl-6-(phenylethynyl)pyridine [ACD/IUPAC Name]
2-Méthyl-6-(phényléthynyl)pyridine [French] [ACD/IUPAC Name]
6-Methyl-2-(phenylethynyl)pyridine
Pyridine, 2-methyl-6-(2-phenylethynyl)- [ACD/Index Name]
Pyridine, 6-methyl-2-(phenylethynyl)-
[219911-35-0]
[3H]-2-methyl-6-(phenylethynyl)-pyridine
[96206-92-7]
2-?METHYL-?6-?(2-?PHENYLETHYNYL)-?PYRIDINE,? MONOHYDROCHLORIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64159 [DBID]
Lopac-M-5435 [DBID]
M5435_SIGMA [DBID]
NCGC00015682-01 [DBID]
NCGC00025044-01 [DBID]
nchembio.78-comp1 [DBID]
Tocris-1212 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 065399
    • Target Organs:

      GluR antagonist TargetMol T2497
    • Chemical Class:

      A methylpyridine that coinsists of 2-methylp[yridine bearing an additional phenylethynyl group at position 6. Potent and highly selective non-competitive antagonist at the mGlu<smallsub>5</smallsub> r eceptor subtype (IC<smallsub>50</smallsub> = 36 nM) and a positive allosteric modulator at mGlu<smallsub>4</smallsub> receptors. Centrally active following systemic administration in vivo. Reverses me chanical hyperalgesia in the inflamed rat hind paw. ChEBI CHEBI:64159
    • Bio Activity:

      GPCR/G protein; MedChem Express HY-14609A
      mGluR MedChem Express HY-14609A
      mGluR TargetMol T2497
      MPEP is a potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. MedChem Express http://www.medchemexpress.com/mpep.html
      MPEP is a potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. ;IC50 value: 36 nM;Target: mGluR5Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. MedChem Express HY-14609A
      Neuroscience TargetMol T2497

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

Density: 1.1±0.1 g/cm3
Boiling Point: 336.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 144.8±17.2 °C
Index of Refraction: 1.614
Molar Refractivity: 61.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 330.42
ACD/KOC (pH 5.5): 2210.00
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 331.37
ACD/KOC (pH 7.4): 2216.34
Polar Surface Area: 13 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 175.5±5.0 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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000121  (Modified Grain method)
    Subcooled liquid VP: 0.000786 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):  61.17
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.030E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -5.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6837
   Biowin2 (Non-Linear Model)     :   0.7316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2109
   Biowin6 (MITI Non-Linear Model):   0.0958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5601
 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):  0.105 Pa (0.000786 mm Hg)
  Log Koa (Koawin est  ): 8.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-005 
       Octanol/air (Koa) model:  0.000171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00103 
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.0135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6311 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.483 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6729
      Log Koc:  3.828 

 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 = 1.905 (BCF = 80.28)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9668  hours   (402.8 days)
    Half-Life from Model Lake : 1.056E+005  hours   (4399 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.21            7.86         1000       
   Water     16.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.879           8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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