Try beta.chemspider
(6-Chloroimidazo[1,2-a]pyridin-2-yl)[4-(4-chlorophenyl)-1-piperazinyl]methanone
c1cc(ccc1N2CCN(CC2)C(=O)c3cn4cc(ccc4n3)Cl)Cl
InChI=1S/C18H16Cl2N4O/c19-13-1-4-15(5-2-13)22-7-9-23(10-8-22)18(25)16-12-24-11-14(20)3-6-17(24)21-16/h1-6,11-12H,7-10H2
ZZHXTMXBSDJULU-UHFFFAOYSA-N
CSID:21366599, http://www.chemspider.com/Chemical-Structure.21366599.html (accessed 19:00, Apr 24, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.53 (Adapted Stein & Brown method) Melting Pt (deg C): 232.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-011 (Modified Grain method) Subcooled liquid VP: 2.14E-009 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): 1.256 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.853 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.835E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -15.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2089 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6477 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8931 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2055 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8547 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): 2.85E-007 Pa (2.14E-009 mm Hg) Log Koa (Koawin est ): 19.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.5 Octanol/air (Koa) model: 4.97E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.6914 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.301 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4140 Log Koc: 3.617 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 = 2.491 (BCF = 310) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 1.67E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.791E+013 hours (2.83E+012 days) Half-Life from Model Lake : 7.409E+014 hours (3.087E+013 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 1.78e-008 2.6 1000 Water 3.92 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 2.42 3.89e+004 0 Persistence Time: 8.23e+003 hr
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