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2-(2,6-Dimethylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
Cc1cccc(c1OCC(=O)Nc2ccccc2C(F)(F)F)C
InChI=1S/C17H16F3NO2/c1-11-6-5-7-12(2)16(11)23-10-15(22)21-14-9-4-3-8-13(14)17(18,19)20/h3-9H,10H2,1-2H3,(H,21,22)
KKLFDIPUONJINZ-UHFFFAOYSA-N
CSID:1034802, http://www.chemspider.com/Chemical-Structure.1034802.html (accessed 05:32, Jun 1, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.76 (Adapted Stein & Brown method) Melting Pt (deg C): 177.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.34E-008 (Modified Grain method) Subcooled liquid VP: 1.65E-006 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): 1.821 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17103 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.014E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -7.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5246 Biowin2 (Non-Linear Model) : 0.2390 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7097 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2524 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3141 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9393 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): 0.00022 Pa (1.65E-006 mm Hg) Log Koa (Koawin est ): 11.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0136 Octanol/air (Koa) model: 0.0627 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.33 Mackay model : 0.522 Octanol/air (Koa) model: 0.834 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.3555 E-12 cm3/molecule-sec Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.261 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.342E+004 Log Koc: 4.128 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 = 2.628 (BCF = 425.1) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.264E+005 hours (2.193E+004 days) Half-Life from Model Lake : 5.743E+006 hours (2.393E+005 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.00485 6.52 1000 Water 3.93 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 3.85 3.89e+004 0 Persistence Time: 7.89e+003 hr
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