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N-Benzyl-2-(5-chloro-2-oxo-1(2H)-pyridinyl)-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-3-oxopropanamide
c1ccc(cc1)CN(CCO)C(=O)C(C(=O)c2ccc(cc2)F)n3cc(ccc3=O)Cl
InChI=1S/C23H20ClFN2O4/c24-18-8-11-20(29)27(15-18)21(22(30)17-6-9-19(25)10-7-17)23(31)26(12-13-28)14-16-4-2-1-3-5-16/h1-11,15,21,28H,12-14H2
GEYZUAOCEMURNN-UHFFFAOYSA-N
CSID:2603663, http://www.chemspider.com/Chemical-Structure.2603663.html (accessed 05:29, Jul 9, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.99 (Adapted Stein & Brown method) Melting Pt (deg C): 263.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-016 (Modified Grain method) Subcooled liquid VP: 7.11E-014 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): 2.67 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4339.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.732E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -16.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.255 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3293 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6914 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6446 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0302 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5559 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): 9.48E-012 Pa (7.11E-014 mm Hg) Log Koa (Koawin est ): 20.255 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.16E+005 Octanol/air (Koa) model: 4.42E+007 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 = 62.6251 E-12 cm3/molecule-sec Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.050 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.115830 E-17 cm3/molecule-sec Half-Life = 9.894 Days (at 7E11 mol/cm3) 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 : 4574 Log Koc: 3.660 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 = 0.327 (BCF = 2.123) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 2.53E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.87E+015 hours (2.029E+014 days) Half-Life from Model Lake : 5.313E+016 hours (2.214E+015 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 1.1e-005 4.03 1000 Water 5.49 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 0.316 3.89e+004 0 Persistence Time: 7.17e+003 hr
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