N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide
c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(cc2F)Oc3ccc(cc3Cl)C(F)(F)F)F
InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
RYLHNOVXKPXDIP-UHFFFAOYSA-N
CSID:82863, http://www.chemspider.com/Chemical-Structure.82863.html (accessed 23:11, Mar 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.62 (Adapted Stein & Brown method) Melting Pt (deg C): 257.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-012 (Modified Grain method) MP (exp database): 171 dec deg C VP (exp database): 4.89E-14 mm Hg at 25 deg C Subcooled liquid VP: 1.36E-012 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.006679 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.004 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00063541 mg/L Wat Sol (Exper. database match) = 0.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.696E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -9.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.4860 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.1205 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8203 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3623 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2470 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): 1.81E-010 Pa (1.36E-012 mm Hg) Log Koa (Koawin est ): 15.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+004 Octanol/air (Koa) model: 2.12E+003 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 = 14.2568 E-12 cm3/molecule-sec Half-Life = 0.750 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.003 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.981E+005 Log Koc: 5.297 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 = 3.900 (BCF = 7949) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 2.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.903E+008 hours (2.043E+007 days) Half-Life from Model Lake : 5.349E+009 hours (2.229E+008 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.00405 18 1000 Water 1.25 4.32e+003 1000 Soil 60.5 8.64e+003 1000 Sediment 38.3 3.89e+004 0 Persistence Time: 1.26e+004 hr
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