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3-Chloro-2,6-dimethyl-5-{4-[4-(trifluoromethoxy)phenoxy]phenyl}-4(1H)-pyridinone
CC1=C(C(=O)C(=C(N1)C)Cl)C2=CC=C(C=C2)OC3=CC=C(C=C3)OC(F)(F)F
InChI=1S/C20H15ClF3NO3/c1-11-17(19(26)18(21)12(2)25-11)13-3-5-14(6-4-13)27-15-7-9-16(10-8-15)28-20(22,23)24/h3-10H,1-2H3,(H,25,26)
BZRPOJGQEWLGMP-UHFFFAOYSA-N
CSID:8063423, http://www.chemspider.com/Chemical-Structure.8063423.html (accessed 22:30, Apr 28, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.43 (Adapted Stein & Brown method) Melting Pt (deg C): 197.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-009 (Modified Grain method) Subcooled liquid VP: 1.81E-007 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): 0.5999 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36631 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.490E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -9.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3451 Biowin2 (Non-Linear Model) : 0.0056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4932 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0568 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1543 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0403 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): 2.41E-005 Pa (1.81E-007 mm Hg) Log Koa (Koawin est ): 15.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.124 Octanol/air (Koa) model: 465 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.818 Mackay model : 0.909 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.3530 E-12 cm3/molecule-sec Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.361 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.812662 E-17 cm3/molecule-sec Half-Life = 0.083 Days (at 7E11 mol/cm3) Half-Life = 1.991 Hrs Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.701E+004 Log Koc: 4.826 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 = 3.497 (BCF = 3142) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 3.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.256E+008 hours (1.357E+007 days) Half-Life from Model Lake : 3.552E+009 hours (1.48E+008 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 3.36e-005 1.4 1000 Water 2.07 4.32e+003 1000 Soil 72.1 8.64e+003 1000 Sediment 25.8 3.89e+004 0 Persistence Time: 1.09e+004 hr
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