ChemSpider 2D Image | SIB-1757 | C12H11N3O

SIB-1757

  • Molecular FormulaC12H11N3O
  • Average mass213.235 Da
  • Monoisotopic mass213.090210 Da
  • ChemSpider ID10654582
  • Double-bond stereo - Double-bond stereo


More details:






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

31993-01-8 [RN]
3-Pyridinol, 6-methyl-2-[(E)-2-phenyldiazenyl]- [ACD/Index Name]
6-Methyl-2-[(E)-phenyldiazenyl]-3-pyridinol [German] [ACD/IUPAC Name]
6-Methyl-2-[(E)-phenyldiazenyl]-3-pyridinol [ACD/IUPAC Name]
6-Méthyl-2-[(E)-phényldiazényl]-3-pyridinol [French] [ACD/IUPAC Name]
6-Methyl-2-[(E)-phenyldiazenyl]pyridin-3-ol
SIB-1757 [Wiki]
(E)-6-methyl-2-(phenyldiazenyl)pyridin-3-ol
[31993-01-8]
3-Pyridinol, 6-methyl-2-(phenylazo)-
More...

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

S9186_SIGMA [DBID]
SIB 1757 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1215
      A highly selective antagonist for the mGlu5 metabotropic glutamate receptor subtype; displays an IC50 value of 0.4 ?M at hmGlu5 compared with > 30 ?M at hmGlu1b, hmGlu2, hmGlu4, hmGlu6, hmGlu7 and hmG lu8. Tocris Bioscience 1215
      A highly selective antagonist for the mGlu5 metabotropic glutamate receptor subtype; displays an IC50 value of 0.4 ?M at hmGlu5 compared with > 30 ?M at hmGlu1b, hmGlu2, hmGlu4, hmGlu6, hmGlu7 and hmGlu8. Tocris Bioscience 1215
      A highly selective antagonist for the mGlu5 metabotropic glutamate receptor subtype; displays an IC50 value of 0.4 muM at hmGlu5 compared with > 30 muM at hmGlu1b, hmGlu2, hmGlu4, hmGlu6, hmGlu7 and hmGlu8. Tocris Bioscience 1215
      Glutamate (Metabotropic) Group I Receptors Tocris Bioscience 1215
      Glutamate (Metabotropic) Receptors Tocris Bioscience 1215
      Highly selective mGlu5 antagonist Tocris Bioscience 1215

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

Density: 1.2±0.1 g/cm3
Boiling Point: 452.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 227.5±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 62.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 59.73
ACD/KOC (pH 5.5): 539.76
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 1.93
ACD/KOC (pH 7.4): 17.43
Polar Surface Area: 58 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 179.3±7.0 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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-006  (Modified Grain method)
    Subcooled liquid VP: 3.03E-005 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):  9.761
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -10.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5482
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2169  (months      )
   Biowin4 (Primary Survey Model) :   3.4446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1616
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7363
 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):  0.00404 Pa (3.03E-005 mm Hg)
  Log Koa (Koawin est  ): 13.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000743 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0261 
       Mackay model           :  0.0561 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1208 E-12 cm3/molecule-sec
      Half-Life =     2.596 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5233
      Log Koc:  3.719 

 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 = 1.000 (BCF = 10)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.869E+008  hours   (1.612E+007 days)
    Half-Life from Model Lake :  4.22E+009  hours   (1.758E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       1.08e-005       62.3         1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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