3-[(4-Benzyl-1-piperazinyl)methyl]-6-isobutoxy-2-methyl-4(1H)-quinolinone
Cc1c(c(=O)c2cc(ccc2[nH]1)OCC(C)C)CN3CCN(CC3)Cc4ccccc4
InChI=1S/C26H33N3O2/c1-19(2)18-31-22-9-10-25-23(15-22)26(30)24(20(3)27-25)17-29-13-11-28(12-14-29)16-21-7-5-4-6-8-21/h4-10,15,19H,11-14,16-18H2,1-3H3,(H,27,30)
GBDPSQOGEVOCMB-UHFFFAOYSA-N
CSID:1676638, http://www.chemspider.com/Chemical-Structure.1676638.html (accessed 00:02, Mar 29, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.79 (Adapted Stein & Brown method) Melting Pt (deg C): 232.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-011 (Modified Grain method) Subcooled liquid VP: 2.23E-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): 4.39 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.293 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 : 1.10E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.635E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -15.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1704 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5688 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6178 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4121 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1906 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): 2.97E-007 Pa (2.23E-009 mm Hg) Log Koa (Koawin est ): 19.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.1 Octanol/air (Koa) model: 1.28E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 267.9592 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.740 Min 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.141E+005 Log Koc: 5.057 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 = 1.823 (BCF = 66.52) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 1.1E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.09E+014 hours (4.543E+012 days) Half-Life from Model Lake : 1.189E+015 hours (4.956E+013 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 1.09e-008 0.762 1000 Water 3.7 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 4.1 3.89e+004 0 Persistence Time: 8.44e+003 hr
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