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2-Chloro-N-{[4-(trifluoromethoxy)phenyl]carbamoyl}benzamide
c1ccc(c(c1)C(=O)NC(=O)Nc2ccc(cc2)OC(F)(F)F)Cl
InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)
XAIPTRIXGHTTNT-UHFFFAOYSA-N
CSID:43172, http://www.chemspider.com/Chemical-Structure.43172.html (accessed 01:20, Apr 26, 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) = 4.24 Log Kow (Exper. database match) = 4.91 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.49 (Adapted Stein & Brown method) Melting Pt (deg C): 222.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-010 (Modified Grain method) MP (exp database): 195 deg C VP (exp database): 3.00E-10 mm Hg at 20 deg C Subcooled liquid VP: 1.44E-008 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.3517 log Kow used: 4.91 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.025 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1431 mg/L Wat Sol (Exper. database match) = 0.03 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 : 4.07E-012 atm-m3/mole Group Method: Incomplete Exper Database: 5.66E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.812E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (exp database) Log Kaw used: -6.636 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0058 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6288 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9676 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0357 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1516 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): 1.92E-006 Pa (1.44E-008 mm Hg) Log Koa (Koawin est ): 11.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56 Octanol/air (Koa) model: 0.0863 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 0.873 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.1498 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.364 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1146 Log Koc: 3.059 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 = 3.081 (BCF = 1204) log Kow used: 4.91 (expkow database) Volatilization from Water: Henry LC: 5.66E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.959E+005 hours (8163 days) Half-Life from Model Lake : 2.137E+006 hours (8.906E+004 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.0355 6.73 1000 Water 4.14 4.32e+003 1000 Soil 79.4 8.64e+003 1000 Sediment 16.4 3.89e+004 0 Persistence Time: 6.33e+003 hr
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