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6-[Ethyl(2-methyl-2-propen-1-yl)sulfamoyl]-4-oxo-1,4-dihydro-3-quinolinecarboxylate
CCN(CC(=C)C)S(=O)(=O)c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)[O-]
InChI=1S/C16H18N2O5S/c1-4-18(9-10(2)3)24(22,23)11-5-6-14-12(7-11)15(19)13(8-17-14)16(20)21/h5-8H,2,4,9H2,1,3H3,(H,17,19)(H,20,21)/p-1
TXYORYHXXIDTDI-UHFFFAOYSA-M
CSID:4191052, http://www.chemspider.com/Chemical-Structure.4191052.html (accessed 06:05, Jun 1, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.78 (Adapted Stein & Brown method) Melting Pt (deg C): 227.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-011 (Modified Grain method) Subcooled liquid VP: 4.03E-009 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): 53.82 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 299.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.287E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -15.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4265 Biowin2 (Non-Linear Model) : 0.0245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6320 (weeks-months) Biowin4 (Primary Survey Model) : 3.5972 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0462 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2609 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): 5.37E-007 Pa (4.03E-009 mm Hg) Log Koa (Koawin est ): 16.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.58 Octanol/air (Koa) model: 1.94E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.2966 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.523 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec Half-Life = 0.833 Days (at 7E11 mol/cm3) Half-Life = 20.003 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33.03 Log Koc: 1.519 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 = 0.500 (BCF = 3.162) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 1.35E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.118E+013 hours (3.383E+012 days) Half-Life from Model Lake : 8.856E+014 hours (3.69E+013 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 4.92e-008 2.64 1000 Water 30.1 900 1000 Soil 69.8 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.25e+003 hr
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