ChemSpider 2D Image | 2-(4-Fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine | C18H12FN3

2-(4-Fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine

  • Molecular FormulaC18H12FN3
  • Average mass289.306 Da
  • Monoisotopic mass289.101532 Da
  • ChemSpider ID8032846

More details:

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

2-(4-Fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine [ACD/IUPAC Name]
2-(4-Fluorophényl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine [French] [ACD/IUPAC Name]
2-(4-Fluorphenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridin [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyridine, 2-(4-fluorophenyl)-3-(4-pyridinyl)- [ACD/Index Name]
2-(4-fluorophenyl)-3- (4-pyridinyl)pyrazolo-[1,5-a]pyridine
GW434756X
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL485745/

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 85.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 254.52
ACD/KOC (pH 5.5): 1819.86
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 261.91
ACD/KOC (pH 7.4): 1872.72
Polar Surface Area: 30 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 231.4±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-008  (Modified Grain method)
    Subcooled liquid VP: 6.27E-007 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):  3.009
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -11.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3547
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9387  (months      )
   Biowin4 (Primary Survey Model) :   3.4250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0661
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3320
 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-005 Pa (6.27E-007 mm Hg)
  Log Koa (Koawin est  ): 15.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  598 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3876 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.6E+005
      Log Koc:  5.415 

 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 = 2.611 (BCF = 408.8)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.979E+009  hours   (2.075E+008 days)
    Half-Life from Model Lake : 5.432E+010  hours   (2.263E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       2.52e-006       6.69         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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