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6-(3,4-Dihydro-2(1H)-isoquinolinylsulfonyl)-4,8-dimethyl-2(1H)-quinolinone
O=C2/C=C(\c1cc(cc(c1N2)C)S(=O)(=O)N4Cc3c(cccc3)CC4)C
InChI=1S/C20H20N2O3S/c1-13-10-19(23)21-20-14(2)9-17(11-18(13)20)26(24,25)22-8-7-15-5-3-4-6-16(15)12-22/h3-6,9-11H,7-8,12H2,1-2H3,(H,21,23)
ZPXDQWJUYKFDCJ-UHFFFAOYSA-N
CSID:6337842, http://www.chemspider.com/Chemical-Structure.6337842.html (accessed 12:20, May 22, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.75 (Adapted Stein & Brown method) Melting Pt (deg C): 248.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-012 (Modified Grain method) Subcooled liquid VP: 2.97E-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): 0.9958 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.98331 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.404E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -12.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8916 Biowin2 (Non-Linear Model) : 0.8351 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1810 (months ) Biowin4 (Primary Survey Model) : 3.3845 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2517 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0784 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): 3.96E-008 Pa (2.97E-010 mm Hg) Log Koa (Koawin est ): 16.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 75.8 Octanol/air (Koa) model: 7.21E+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 = 58.7851 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.183 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 2.87E+004 Log Koc: 4.458 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 = 2.620 (BCF = 416.6) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 1.7E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.611E+010 hours (2.755E+009 days) Half-Life from Model Lake : 7.212E+011 hours (3.005E+010 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 0.000381 1.38 1000 Water 8.09 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 5.12 1.3e+004 0 Persistence Time: 2.99e+003 hr
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