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1-(2-Chlorobenzyl)-3-[(4-ethoxyphenyl)sulfonyl]-6-methoxy-4(1H)-quinolinone
CCOc1ccc(cc1)S(=O)(=O)c2cn(c3ccc(cc3c2=O)OC)Cc4ccccc4Cl
InChI=1S/C25H22ClNO5S/c1-3-32-18-8-11-20(12-9-18)33(29,30)24-16-27(15-17-6-4-5-7-22(17)26)23-13-10-19(31-2)14-21(23)25(24)28/h4-14,16H,3,15H2,1-2H3
TVZFUIIQDZEMES-UHFFFAOYSA-N
CSID:1599137, http://www.chemspider.com/Chemical-Structure.1599137.html (accessed 01:46, Jul 9, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.25 (Adapted Stein & Brown method) Melting Pt (deg C): 265.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.11E-014 (Modified Grain method) Subcooled liquid VP: 3.13E-011 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): 0.04568 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.052969 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 : 9.00E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.912E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -13.434 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.464 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4001 Biowin2 (Non-Linear Model) : 0.0170 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5295 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8282 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2070 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9406 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): 4.17E-009 Pa (3.13E-011 mm Hg) Log Koa (Koawin est ): 18.464 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 719 Octanol/air (Koa) model: 7.14E+005 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 = 49.9976 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.567 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 : 3.123E+004 Log Koc: 4.495 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 = 2.335 (BCF = 216.3) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 9E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.431E+012 hours (5.963E+010 days) Half-Life from Model Lake : 1.561E+013 hours (6.505E+011 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 6.72e-005 4.97 1000 Water 2.85 4.32e+003 1000 Soil 82.3 8.64e+003 1000 Sediment 14.8 3.89e+004 0 Persistence Time: 9.54e+003 hr
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