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N-(3-Chlorophenyl)-2-{3-[(4-fluorophenyl)sulfonyl]-6-methyl-4-oxo-1(4H)-quinolinyl}acetamide
Cc1ccc2c(c1)c(=O)c(cn2CC(=O)Nc3cccc(c3)Cl)S(=O)(=O)c4ccc(cc4)F
InChI=1S/C24H18ClFN2O4S/c1-15-5-10-21-20(11-15)24(30)22(33(31,32)19-8-6-17(26)7-9-19)13-28(21)14-23(29)27-18-4-2-3-16(25)12-18/h2-13H,14H2,1H3,(H,27,29)
OFEJTJHAJAWBGA-UHFFFAOYSA-N
CSID:1600753, http://www.chemspider.com/Chemical-Structure.1600753.html (accessed 23:10, Jul 7, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.10 (Adapted Stein & Brown method) Melting Pt (deg C): 292.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.69E-016 (Modified Grain method) Subcooled liquid VP: 9.28E-013 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): 0.1604 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.17E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.855E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -15.675 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4093 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1077 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8229 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3600 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0698 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): 1.24E-010 Pa (9.28E-013 mm Hg) Log Koa (Koawin est ): 20.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42E+004 Octanol/air (Koa) model: 2.85E+007 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 = 48.0316 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.672 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 7.307E+004 Log Koc: 4.864 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 = 1.838 (BCF = 68.83) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 5.17E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.494E+014 hours (1.039E+013 days) Half-Life from Model Lake : 2.721E+015 hours (1.134E+014 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 1.73e-005 5.17 1000 Water 3.69 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 4.29 3.89e+004 0 Persistence Time: 8.46e+003 hr
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