ChemSpider 2D Image | 3-(4-(4-chlorophenyl)piperazinylmethyl)pyrazolo(1,5-a)pyridine | C18H19ClN4

3-(4-(4-chlorophenyl)piperazinylmethyl)pyrazolo(1,5-a)pyridine

  • Molecular FormulaC18H19ClN4
  • Average mass326.823 Da
  • Monoisotopic mass326.129822 Da
  • ChemSpider ID8579582

More details:

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

3-(4-(4-chlorophenyl)piperazinylmethyl)pyrazolo(1,5-a)pyridine
3-{[4-(4-Chlorophenyl)-1-piperazinyl]methyl}pyrazolo[1,5-a]pyridine [ACD/IUPAC Name]
3-{[4-(4-Chlorophényl)-1-pipérazinyl]méthyl}pyrazolo[1,5-a]pyridine [French] [ACD/IUPAC Name]
3-{[4-(4-Chlorphenyl)-1-piperazinyl]methyl}pyrazolo[1,5-a]pyridin [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyridine, 3-[[4-(4-chlorophenyl)-1-piperazinyl]methyl]- [ACD/Index Name]
221470-50-4 [RN]
3-((4-(4-chlorophenyl)piperazin-1-yl)methyl)H-pyrazolo[1,5-a]pyridine
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
3-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-pyrazolo[1,5-a]pyridine
3-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}pyrazolo[1,5-a]pyridine
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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: 1.667
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 62.01
ACD/KOC (pH 5.5): 439.66
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.90
ACD/KOC (pH 7.4): 1835.75
Polar Surface Area: 24 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 254.7±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-008  (Modified Grain method)
    Subcooled liquid VP: 7.32E-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):  85.8
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.618E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -12.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0010
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7607  (months      )
   Biowin4 (Primary Survey Model) :   2.6349  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3265
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0622
 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):  9.76E-005 Pa (7.32E-007 mm Hg)
  Log Koa (Koawin est  ): 16.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  3.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.526 
       Mackay model           :  0.711 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.6666 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.619 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.841E+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 = 2.010 (BCF = 102.3)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+011  hours   (7.195E+009 days)
    Half-Life from Model Lake : 1.884E+012  hours   (7.849E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       7.42e-008       1.03         1000       
   Water     9.16            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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