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N-[2-(4-Morpholinyl)-5-(trifluoromethyl)phenyl]-2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)propanamide
CC(C(=O)Nc1cc(ccc1N2CCOCC2)C(F)(F)F)N3CCC(=CC3)c4ccccc4
InChI=1S/C25H28F3N3O2/c1-18(30-11-9-20(10-12-30)19-5-3-2-4-6-19)24(32)29-22-17-21(25(26,27)28)7-8-23(22)31-13-15-33-16-14-31/h2-9,17-18H,10-16H2,1H3,(H,29,32)
HBWNMPNBDZILQW-UHFFFAOYSA-N
CSID:10888993, http://www.chemspider.com/Chemical-Structure.10888993.html (accessed 02:55, May 21, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.99 (Adapted Stein & Brown method) Melting Pt (deg C): 241.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-012 (Modified Grain method) Subcooled liquid VP: 7.15E-010 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): 0.1059 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4804 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.850E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -12.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4113 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1203 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5349 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4846 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8431 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): 9.53E-008 Pa (7.15E-010 mm Hg) Log Koa (Koawin est ): 17.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.5 Octanol/air (Koa) model: 1.19E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.5430 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.601 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.669E+005 Log Koc: 5.565 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 = 2.986 (BCF = 968.4) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 3.12E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.023E+011 hours (1.676E+010 days) Half-Life from Model Lake : 4.388E+012 hours (1.828E+011 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 9.43e-006 0.246 1000 Water 3.23 4.32e+003 1000 Soil 87 8.64e+003 1000 Sediment 9.76 3.89e+004 0 Persistence Time: 8.99e+003 hr
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