ChemSpider 2D Image | 3-{[4-(4-Chlorophenyl)-1-piperazinyl]methyl}-2-methylpyrazolo[1,5-a]pyridine-7-carbonitrile | C20H20ClN5

3-{[4-(4-Chlorophenyl)-1-piperazinyl]methyl}-2-methylpyrazolo[1,5-a]pyridine-7-carbonitrile

  • Molecular FormulaC20H20ClN5
  • Average mass365.859 Da
  • Monoisotopic mass365.140717 Da
  • ChemSpider ID8536961

More details:

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

3-{[4-(4-Chlorophenyl)-1-piperazinyl]methyl}-2-methylpyrazolo[1,5-a]pyridine-7-carbonitrile [ACD/IUPAC Name]
3-{[4-(4-Chlorophényl)-1-pipérazinyl]méthyl}-2-méthylpyrazolo[1,5-a]pyridine-7-carbonitrile [French] [ACD/IUPAC Name]
3-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-2-methylpyrazolo[1,5-a]pyridine-7-carbonitrile
3-{[4-(4-Chlorphenyl)-1-piperazinyl]methyl}-2-methylpyrazolo[1,5-a]pyridin-7-carbonitril [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyridine-7-carbonitrile, 3-[[4-(4-chlorophenyl)-1-piperazinyl]methyl]-2-methyl- [ACD/Index Name]
3-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-2-methyl-pyrazolo[1,5-a]pyridine-7-carbonitrile
CHEMBL160932

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: 1.671
Molar Refractivity: 105.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 116.18
ACD/KOC (pH 5.5): 756.51
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 354.60
ACD/KOC (pH 7.4): 2308.99
Polar Surface Area: 48 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 282.7±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-010  (Modified Grain method)
    Subcooled liquid VP: 2.53E-008 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):  22.53
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.363E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -14.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3421
   Biowin2 (Non-Linear Model)     :   0.0315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5172  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4448  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3460
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2431
 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):  3.37E-006 Pa (2.53E-008 mm Hg)
  Log Koa (Koawin est  ): 18.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  3.74E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.3835 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.843E+004
      Log Koc:  4.265 

 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 = 2.082 (BCF = 120.9)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.712E+013  hours   (7.135E+011 days)
    Half-Life from Model Lake : 1.868E+014  hours   (7.784E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       5.81e-009       1.45         1000       
   Water     4.58            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.677           3.89e+004    0          
     Persistence Time: 7.73e+003 hr

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