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6-Ethoxy-3-[(4-ethyl-1-piperazinyl)methyl]-2-methyl-4(1H)-quinolinone
CCN1CCN(CC1)Cc2c([nH]c3ccc(cc3c2=O)OCC)C
InChI=1S/C19H27N3O2/c1-4-21-8-10-22(11-9-21)13-17-14(3)20-18-7-6-15(24-5-2)12-16(18)19(17)23/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,20,23)
HJHREIVXNSLCQG-UHFFFAOYSA-N
CSID:726875, http://www.chemspider.com/Chemical-Structure.726875.html (accessed 23:32, May 5, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.02 (Adapted Stein & Brown method) Melting Pt (deg C): 191.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.07E-009 (Modified Grain method) Subcooled liquid VP: 3.9E-007 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): 1020 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10233 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.005E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -14.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0852 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7460 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7429 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0293 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7324 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): 5.2E-005 Pa (3.9E-007 mm Hg) Log Koa (Koawin est ): 16.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0577 Octanol/air (Koa) model: 1.01E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.676 Mackay model : 0.822 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 255.3224 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.503 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.749 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1835 Log Koc: 3.264 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 = 0.186 (BCF = 1.536) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 1.03E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.032E+013 hours (4.299E+011 days) Half-Life from Model Lake : 1.126E+014 hours (4.69E+012 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 1.46e-009 0.791 1000 Water 17.3 4.32e+003 1000 Soil 82.6 8.64e+003 1000 Sediment 0.0984 3.89e+004 0 Persistence Time: 3.75e+003 hr
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