ChemSpider 2D Image | SIB-1893 | C14H13N

SIB-1893

  • Molecular FormulaC14H13N
  • Average mass195.260 Da
  • Monoisotopic mass195.104797 Da
  • ChemSpider ID4470920
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Methyl-6-(2-phenylethenyl)pyridine
2-methyl-6-[(E)-2-phenylethenyl]pyridine
2-Methyl-6-[(E)-2-phenylvinyl]pyridin [German] [ACD/IUPAC Name]
2-Methyl-6-[(E)-2-phenylvinyl]pyridine [ACD/IUPAC Name]
2-Méthyl-6-[(E)-2-phénylvinyl]pyridine [French] [ACD/IUPAC Name]
6266-99-5 [RN]
Pyridine, 2-methyl-6-[(E)-2-phenylethenyl]- [ACD/Index Name]
SIB-1893 [Wiki]
(E)-2-methyl-6-(2-phenylethenyl)pyridine
(E)-2-Methyl-6-[2-phenylethenyl]pyridine
More...

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

EU-0101171 [DBID]
S9311_SIGMA [DBID]
SIB 1893 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1214
      A highly selective non-competitive antagonist for the metabotropic glutamate mGlu5 receptor subtype; displays an IC50 value of 0.3 ?M at hmGlu5, compared with > 100 ?M at hmGlu1b, hmGlu2, hmGlu6, hmG lu7 and hmGlu8. Centrally active upon systemic administration in vivo. Positive allosteric modulator at mGlu4 receptors. Tocris Bioscience 1214
      A highly selective non-competitive antagonist for the metabotropic glutamate mGlu5 receptor subtype; displays an IC50 value of 0.3 ?M at hmGlu5, compared with > 100 ?M at hmGlu1b, hmGlu2, hmGlu6, hmGlu7 and hmGlu8. Centrally active upon systemic administration in vivo. Positive allosteric modulator at mGlu4 receptors. Tocris Bioscience 1214
      A highly selective non-competitive antagonist for the metabotropic glutamate mGlu5 receptor subtype; displays an IC50 value of 0.3 muM at hmGlu5, compared with > 100 muM at hmGlu1b, hmGlu2, hmGlu6, hmGlu7 and hmGlu8. Centrally active upon systemic administration in vivo. Positive allosteric modulator at mGlu4 receptors. Tocris Bioscience 1214
      A highly selective non-competitive antagonist for the metabotropic glutamate mGlu5 receptor subtype; displays an IC50 value of 0.3 muM at hmGlu5, compared with > 100 muM at hmGlu1b, hmGlu2, hmGlu6, hmGlu7 and hmGlu8. Centrally active upon systemic administration in vivo. Positive allosteric modulator at mGlu4 receptors. Tocris Bioscience 1214
      Glutamate (Metabotropic) Group I Receptors Tocris Bioscience 1214
      Glutamate (Metabotropic) Receptors Tocris Bioscience 1214
      mGlu5 antagonist and positive allosteric modulator at mGlu4 Tocris Bioscience 1214

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 128.8±16.4 °C
Index of Refraction: 1.652
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 85.22
ACD/KOC (pH 5.5): 706.99
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 153.73
ACD/KOC (pH 7.4): 1275.33
Polar Surface Area: 13 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 182.1±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00027  (Modified Grain method)
    Subcooled liquid VP: 0.00107 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):  22.34
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.105E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -5.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6828
   Biowin2 (Non-Linear Model)     :   0.7259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2173
   Biowin6 (MITI Non-Linear Model):   0.0957
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4131
 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):  0.143 Pa (0.00107 mm Hg)
  Log Koa (Koawin est  ): 9.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  0.000255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000759 
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.02 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2773 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.8773 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.165 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.919 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00122 (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 = 2.290 (BCF = 194.9)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4572  hours   (190.5 days)
    Half-Life from Model Lake : 4.999E+004  hours   (2083 days)

 Removal In Wastewater Treatment:
    Total removal:              24.91  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0603          1.45         1000       
   Water     17.1            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  3.04            8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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