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N-(4-{[2,6-Bis(trifluoromethyl)-4-pyridinyl]oxy}phenyl)-2,2-dimethylpropanamide
CC(C)(C)C(=O)Nc1ccc(cc1)Oc2cc(nc(c2)C(F)(F)F)C(F)(F)F
InChI=1S/C18H16F6N2O2/c1-16(2,3)15(27)25-10-4-6-11(7-5-10)28-12-8-13(17(19,20)21)26-14(9-12)18(22,23)24/h4-9H,1-3H3,(H,25,27)
GGBNEKHIYJAFQF-UHFFFAOYSA-N
CSID:2931253, http://www.chemspider.com/Chemical-Structure.2931253.html (accessed 18:20, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.62 (Adapted Stein & Brown method) Melting Pt (deg C): 183.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-008 (Modified Grain method) Subcooled liquid VP: 9.95E-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): 0.09087 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.67076 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.300E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -8.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4832 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7367 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8231 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0141 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0582 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): 0.000133 Pa (9.95E-007 mm Hg) Log Koa (Koawin est ): 14.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0226 Octanol/air (Koa) model: 35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.45 Mackay model : 0.644 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.0291 E-12 cm3/molecule-sec Half-Life = 0.762 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.149 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.547 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.327E+005 Log Koc: 5.123 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 = 3.347 (BCF = 2223) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 3.12E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.783E+007 hours (1.576E+006 days) Half-Life from Model Lake : 4.127E+008 hours (1.719E+007 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 8.74e-005 18.3 1000 Water 2.43 4.32e+003 1000 Soil 76.9 8.64e+003 1000 Sediment 20.7 3.89e+004 0 Persistence Time: 1.02e+004 hr
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