2-(4-{6-Chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}-1-piperazinyl)-N-(1,3-thiazol-2-yl)acetamide
CN(C)c1ccc(cc1)c2[nH]c3c(c(cnc3n2)Cl)N4CCN(CC4)CC(=O)Nc5nccs5
InChI=1S/C23H25ClN8OS/c1-30(2)16-5-3-15(4-6-16)21-28-19-20(17(24)13-26-22(19)29-21)32-10-8-31(9-11-32)14-18(33)27-23-25-7-12-34-23/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,27,33)(H,26,28,29)
QYKHWEFPFAGNEV-UHFFFAOYSA-N
CSID:17330498, http://www.chemspider.com/Chemical-Structure.17330498.html (accessed 11:32, Dec 6, 2023)
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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 787.33 (Adapted Stein & Brown method) Melting Pt (deg C): 346.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-019 (Modified Grain method) Subcooled liquid VP: 7.26E-016 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): 0.4479 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 279.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.263E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -25.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0771 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0756 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3067 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7015 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.6398 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): 9.68E-014 Pa (7.26E-016 mm Hg) Log Koa (Koawin est ): 28.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.1E+007 Octanol/air (Koa) model: 1.49E+016 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 = 517.7803 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.873 Min 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 : 9.129E+005 Log Koc: 5.960 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 = 2.206 (BCF = 160.7) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 2.38E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.484E+023 hours (2.285E+022 days) Half-Life from Model Lake : 5.983E+024 hours (2.493E+023 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 1.57e-011 0.496 1000 Water 4.32 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.996 3.89e+004 0 Persistence Time: 7.91e+003 hr
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