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3-{[4-(4-Chlorophenyl)-1-piperazinyl]methyl}pyrazolo[1,5-a]pyridine
C1CN(CCN1CC2=C3C=CC=CN3N=C2)C4=CC=C(C=C4)Cl
InChI=1S/C18H19ClN4/c19-16-4-6-17(7-5-16)22-11-9-21(10-12-22)14-15-13-20-23-8-2-1-3-18(15)23/h1-8,13H,9-12,14H2
XVPRVMIFXXOEFR-UHFFFAOYSA-N
CSID:8579582, http://www.chemspider.com/Chemical-Structure.8579582.html (accessed 10:01, May 11, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
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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