3-Amino-N-(3,4-dichlorophenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
Clc1ccc(cc1Cl)NC(=O)c3sc2nc(cc(c2c3N)C(F)(F)F)c4ccccc4 CopyCopied
InChI=1S/C21H12Cl2F3N3OS/c22-13-7-6-11(8-14(13)23)28-19(30)18-17(27)16-12(21(24,25)26)9-15(29-20(16)31-18)10-4-2-1-3-5-10/h1-9H,27H2,(H,28,30) CopyCopied
WXQYQHZOIXIPGM-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.15 (Adapted Stein & Brown method) Melting Pt (deg C): 279.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.03E-015 (Modified Grain method) Subcooled liquid VP: 5.77E-012 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): 0.006102 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041639 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.391E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -15.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2628 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0400 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6487 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6154 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4548 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): 7.69E-010 Pa (5.77E-012 mm Hg) Log Koa (Koawin est ): 21.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.9E+003 Octanol/air (Koa) model: 6.41E+008 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 = 40.2998 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.185 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 : 2.719E+006 Log Koc: 6.434 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 = 3.973 (BCF = 9395) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 1.1E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.169E+014 hours (4.87E+012 days) Half-Life from Model Lake : 1.275E+015 hours (5.313E+013 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 3.48e-006 6.37 1000 Water 1.12 4.32e+003 1000 Soil 59.7 8.64e+003 1000 Sediment 39.2 3.89e+004 0 Persistence Time: 1.32e+004 hr
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