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1-(2-Chlorobenzyl)-3-[(4-isopropylphenyl)sulfonyl]-6-methoxy-4(1H)-quinolinone
CC(C)c1ccc(cc1)S(=O)(=O)c2cn(c3ccc(cc3c2=O)OC)Cc4ccccc4Cl
InChI=1S/C26H24ClNO4S/c1-17(2)18-8-11-21(12-9-18)33(30,31)25-16-28(15-19-6-4-5-7-23(19)27)24-13-10-20(32-3)14-22(24)26(25)29/h4-14,16-17H,15H2,1-3H3
QFINUIYQNFZYRL-UHFFFAOYSA-N
CSID:1603700, http://www.chemspider.com/Chemical-Structure.1603700.html (accessed 10:58, Aug 4, 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) = 5.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.80 (Adapted Stein & Brown method) Melting Pt (deg C): 262.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-013 (Modified Grain method) Subcooled liquid VP: 4.9E-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): 0.008268 log Kow used: 5.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016274 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 : 2.23E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.435E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.92 (KowWin est) Log Kaw used: -12.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3238 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5172 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6854 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4551 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3056 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): 6.53E-009 Pa (4.9E-011 mm Hg) Log Koa (Koawin est ): 17.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 459 Octanol/air (Koa) model: 2.24E+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 = 42.4903 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.021 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 : 1.175E+005 Log Koc: 5.070 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 = 3.016 (BCF = 1037) log Kow used: 5.92 (estimated) Volatilization from Water: Henry LC: 2.23E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.764E+010 hours (2.402E+009 days) Half-Life from Model Lake : 6.288E+011 hours (2.62E+010 days) Removal In Wastewater Treatment: Total removal: 91.78 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.01 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 0.000758 5.82 1000 Water 1.31 4.32e+003 1000 Soil 61.6 8.64e+003 1000 Sediment 37.1 3.89e+004 0 Persistence Time: 1.26e+004 hr
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