(4-Benzyl-1-piperidinyl){4-[(1H-imidazo[4,5-c]pyridin-2-ylsulfanyl)methyl]phenyl}methanone
c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc(cc3)CSc4[nH]c5ccncc5n4
InChI=1S/C26H26N4OS/c31-25(30-14-11-20(12-15-30)16-19-4-2-1-3-5-19)22-8-6-21(7-9-22)18-32-26-28-23-10-13-27-17-24(23)29-26/h1-10,13,17,20H,11-12,14-16,18H2,(H,28,29)
KFOSXSJIKYKUQH-UHFFFAOYSA-N
CSID:20287653, http://www.chemspider.com/Chemical-Structure.20287653.html (accessed 08:35, Apr 20, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 693.31 (Adapted Stein & Brown method) Melting Pt (deg C): 302.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-016 (Modified Grain method) Subcooled liquid VP: 2.52E-013 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): 0.05139 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26516 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.244E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -16.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9298 Biowin2 (Non-Linear Model) : 0.8571 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1141 (months ) Biowin4 (Primary Survey Model) : 3.3510 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3993 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2285 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): 3.36E-011 Pa (2.52E-013 mm Hg) Log Koa (Koawin est ): 22.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E+004 Octanol/air (Koa) model: 4.63E+009 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 = 248.5523 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.516 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 : 3.805E+006 Log Koc: 6.580 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 = 3.366 (BCF = 2321) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 2.47E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.987E+015 hours (2.078E+014 days) Half-Life from Model Lake : 5.44E+016 hours (2.267E+015 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 7.01e-006 1.03 1000 Water 4.99 1.44e+003 1000 Soil 67.4 2.88e+003 1000 Sediment 27.6 1.3e+004 0 Persistence Time: 3.9e+003 hr
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