Try beta.chemspider
2-(4-Fluorophenyl)-N-[3-oxo-3-(1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)propyl]acetamide
c1cc(ccc1CC(=O)NCCC(=O)N2CCC3(CC2)c4c([nH]cn4)CCN3)F
InChI=1S/C21H26FN5O2/c22-16-3-1-15(2-4-16)13-18(28)23-9-6-19(29)27-11-7-21(8-12-27)20-17(5-10-26-21)24-14-25-20/h1-4,14,26H,5-13H2,(H,23,28)(H,24,25)
WNOHFSXSKJCSKW-UHFFFAOYSA-N
CSID:17488874, http://www.chemspider.com/Chemical-Structure.17488874.html (accessed 11:22, Jun 17, 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) = -0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.07 (Adapted Stein & Brown method) Melting Pt (deg C): 291.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-015 (Modified Grain method) Subcooled liquid VP: 1.12E-012 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): 285.6 log Kow used: -0.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60882 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 : 2.27E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.245E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.32 (KowWin est) Log Kaw used: -18.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2469 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4637 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4485 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0224 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7254 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): 1.49E-010 Pa (1.12E-012 mm Hg) Log Koa (Koawin est ): 17.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+004 Octanol/air (Koa) model: 1.26E+005 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 = 179.6682 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.714 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 : 7.734E+004 Log Koc: 4.888 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 = 0.500 (BCF = 3.162) log Kow used: -0.32 (estimated) Volatilization from Water: Henry LC: 2.27E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.155E+016 hours (2.148E+015 days) Half-Life from Model Lake : 5.624E+017 hours (2.343E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.48e-007 1.43 1000 Water 53.6 4.32e+003 1000 Soil 46.3 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.52e+003 hr
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