4-[4-Chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]benzenesulfonamide
COc1ccc(cc1F)c2c(ncn2c3ccc(cc3)S(=O)(=O)N)Cl
InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)
KYXDNECMRLFQMZ-UHFFFAOYSA-N
CSID:184745, http://www.chemspider.com/Chemical-Structure.184745.html (accessed 13:54, Dec 4, 2023)
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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.43 (Adapted Stein & Brown method) Melting Pt (deg C): 243.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-012 (Modified Grain method) Subcooled liquid VP: 5.83E-010 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): 13.5 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4805 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.415E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -12.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2947 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6838 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2221 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1388 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2312 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): 7.77E-008 Pa (5.83E-010 mm Hg) Log Koa (Koawin est ): 15.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.6 Octanol/air (Koa) model: 1.11E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.5491 E-12 cm3/molecule-sec Half-Life = 0.852 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.228 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.476E+004 Log Koc: 4.394 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 = 1.525 (BCF = 33.5) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 4.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.724E+011 hours (1.135E+010 days) Half-Life from Model Lake : 2.972E+012 hours (1.238E+011 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 2.31e-005 20.5 1000 Water 7.65 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 0.164 3.89e+004 0 Persistence Time: 6.14e+003 hr
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