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3-Methyl-2-oxo-N-[2-(8-quinolinyloxy)ethyl]-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
O=S(=O)(c2cc1c(OC(=O)N1C)cc2)NCCOc4c3ncccc3ccc4
InChI=1S/C19H17N3O5S/c1-22-15-12-14(7-8-16(15)27-19(22)23)28(24,25)21-10-11-26-17-6-2-4-13-5-3-9-20-18(13)17/h2-9,12,21H,10-11H2,1H3
BKKBZOSQZWSGFI-UHFFFAOYSA-N
CSID:6337735, http://www.chemspider.com/Chemical-Structure.6337735.html (accessed 17:51, Jul 21, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.74 (Adapted Stein & Brown method) Melting Pt (deg C): 255.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-013 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 103.2 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6522.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.757E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -14.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7688 Biowin2 (Non-Linear Model) : 0.6444 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2117 (months ) Biowin4 (Primary Survey Model) : 3.5422 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1573 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1934 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): 1.52E-008 Pa (1.14E-010 mm Hg) Log Koa (Koawin est ): 16.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 197 Octanol/air (Koa) model: 2.96E+003 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 = 354.0212 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.753 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs 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 : 4.165E+004 Log Koc: 4.620 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 = 0.631 (BCF = 4.274) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 1.09E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.074E+013 hours (4.473E+011 days) Half-Life from Model Lake : 1.171E+014 hours (4.88E+012 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 1.22e-005 0.707 1000 Water 29.3 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.65e+003 hr
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