ChemSpider 2D Image | TP003 | C23H16F3N3O

TP003

  • Molecular FormulaC23H16F3N3O
  • Average mass407.388 Da
  • Monoisotopic mass407.124542 Da
  • ChemSpider ID8177015

More details:






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

[1,1'-Biphenyl]-2-carbonitrile, 2',4-difluoro-5'-[8-fluoro-7-(1-hydroxy-1-methylethyl)imidazo[1,2-a]pyridin-3-yl]- [ACD/Index Name]
2',4-Difluor-5'-[8-fluor-7-(2-hydroxy-2-propanyl)imidazo[1,2-a]pyridin-3-yl]-2-biphenylcarbonitril [German] [ACD/IUPAC Name]
2',4-Difluoro-5'-[8-fluoro-7-(2-hydroxy-2-propanyl)imidazo[1,2-a]pyridin-3-yl]-2-biphenylcarbonitrile [ACD/IUPAC Name]
2',4-Difluoro-5'-[8-fluoro-7-(2-hydroxy-2-propanyl)imidazo[1,2-a]pyridin-3-yl]-2-biphénylcarbonitrile [French] [ACD/IUPAC Name]
TP003
[628690-75-5]
2',4-Difluoro-5'-[8-fluoro-7-(1-hydro xy-1-methylethyl)imidazo[1,2-a]-pyridin-3-yl]-[1,1 '-biphenyl]-2-carbonitrile
3-CBW |
4,2'-difluoro-5'-[8-fluoro-7-(1-hydroxy-1-methylethyl)imidazol[1,2-a`]pyridine-3-yl]biphenyl-2-carbonitrile
5-fluoro-2-{2-fluoro-5-[8-fluoro-7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl}benzonitrile
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1422
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1422
      no pictogram Axon Medchem 1422
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1422
      Warning Axon Medchem 1422
    • Bio Activity:

      Functionally selective GABAA receptor (?3 subtype) partial agonist Tocris Bioscience 4414
      Functionally selective GABAA receptor (?3 subtype) partial agonist. Exhibits affinity for the benzodiazepine binding site on human GABAA receptors. Potentiates the GABA (?3 subtype) response selective ly with high efficacy. Produces anxiolytic-like effects in rodent behavioral models of anxiety. Tocris Bioscience 4414
      Functionally selective GABAA receptor (?3 subtype) partial agonist. Exhibits affinity for the benzodiazepine binding site on human GABAA receptors. Potentiates the GABA (?3 subtype) response selectively with high efficacy. Produces anxiolytic-like effects in rodent behavioral models of anxiety. Tocris Bioscience 4414
      Functionally selective GABAA receptor (alpha3 subtype) partial agonist Tocris Bioscience 4414
      Functionally selective GABAA receptor (alpha3 subtype) partial agonist. Exhibits affinity for the benzodiazepine binding site on human GABAA receptors. Potentiates the GABA (alpha3 subtype) response selectively with high efficacy. Produces anxiolytic-like effects in rodent behavioral models of anxiety. Tocris Bioscience 4414
      GABAA and A-rho Receptors Tocris Bioscience 4414
      Ion Channels Tocris Bioscience 4414
      Ligand-gated Ion Channels Tocris Bioscience 4414

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.612
Molar Refractivity: 107.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 700.19
ACD/KOC (pH 5.5): 3786.24
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 700.18
ACD/KOC (pH 7.4): 3786.16
Polar Surface Area: 61 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 310.4±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-015  (Modified Grain method)
    Subcooled liquid VP: 6.27E-013 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):  0.0373
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019282 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.219E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -14.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7533
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7836  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2337
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5162
 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):  8.36E-011 Pa (6.27E-013 mm Hg)
  Log Koa (Koawin est  ): 19.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+004 
       Octanol/air (Koa) model:  1.01E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5775 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.291E+004
      Log Koc:  4.968 

 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 = 3.451 (BCF = 2823)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.094E+012  hours   (3.373E+011 days)
    Half-Life from Model Lake :  8.83E+013  hours   (3.679E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.00044         7.02         1000       
   Water     2.19            4.32e+003    1000       
   Soil      73.5            8.64e+003    1000       
   Sediment  24.3            3.89e+004    0          
     Persistence Time: 1.06e+004 hr




                    

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