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2-Chloro-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide
c1ccc(cc1)c2c(n3ccccc3n2)NC(=O)c4ccccc4Cl
InChI=1S/C20H14ClN3O/c21-16-11-5-4-10-15(16)20(25)23-19-18(14-8-2-1-3-9-14)22-17-12-6-7-13-24(17)19/h1-13H,(H,23,25)
IOMXHJRNUURFSA-UHFFFAOYSA-N
CSID:799703, http://www.chemspider.com/Chemical-Structure.799703.html (accessed 04:00, Jun 5, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.14 (Adapted Stein & Brown method) Melting Pt (deg C): 257.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-013 (Modified Grain method) Subcooled liquid VP: 9.3E-011 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): 0.4376 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050531 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.813E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -13.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7378 Biowin2 (Non-Linear Model) : 0.6329 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1918 (months ) Biowin4 (Primary Survey Model) : 3.3909 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0829 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1565 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): 1.24E-008 Pa (9.3E-011 mm Hg) Log Koa (Koawin est ): 18.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 242 Octanol/air (Koa) model: 1.56E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.8363 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.649 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.228E+004 Log Koc: 4.965 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 = 3.055 (BCF = 1134) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 2.92E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.739E+012 hours (1.558E+011 days) Half-Life from Model Lake : 4.079E+013 hours (1.7E+012 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 1.98e-005 3.3 1000 Water 6.6 1.44e+003 1000 Soil 77.9 2.88e+003 1000 Sediment 15.5 1.3e+004 0 Persistence Time: 3.37e+003 hr
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