N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide
c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(c(c2)Cl)OC(C(OC(F)(F)F)F)(F)F)F
InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
NJPPVKZQTLUDBO-UHFFFAOYSA-N
CSID:84442, http://www.chemspider.com/Chemical-Structure.84442.html (accessed 02:15, Apr 20, 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 Log Kow (Exper. database match) = 5.27 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.22 (Adapted Stein & Brown method) Melting Pt (deg C): 229.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.08E-011 (Modified Grain method) MP (exp database): 177.5 deg C Subcooled liquid VP: 3.49E-009 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): 0.02518 log Kow used: 5.27 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.0531 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024631 mg/L Wat Sol (Exper. database match) = 0.05 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.78E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.338E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (exp database) Log Kaw used: -10.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.2092 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.2980 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6380 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3455 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7181 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): 4.65E-007 Pa (3.49E-009 mm Hg) Log Koa (Koawin est ): 15.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.45 Octanol/air (Koa) model: 1.65E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.7469 E-12 cm3/molecule-sec Half-Life = 0.372 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.465 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4254 Log Koc: 3.629 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 = 3.358 (BCF = 2280) log Kow used: 5.27 (expkow database) Volatilization from Water: Henry LC: 6.78E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.917E+009 hours (7.987E+007 days) Half-Life from Model Lake : 2.091E+010 hours (8.713E+008 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 8.63e-005 8.93 1000 Water 2.41 4.32e+003 1000 Soil 76.6 8.64e+003 1000 Sediment 20.9 3.89e+004 0 Persistence Time: 1.03e+004 hr
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