Try beta.chemspider
3-[(4-Benzyl-1-piperazinyl)methyl]-5-chloro-8-methoxy-2-methyl-4(1H)-quinolinone
Cc1c(c(=O)c2c(ccc(c2[nH]1)OC)Cl)CN3CCN(CC3)Cc4ccccc4
InChI=1S/C23H26ClN3O2/c1-16-18(23(28)21-19(24)8-9-20(29-2)22(21)25-16)15-27-12-10-26(11-13-27)14-17-6-4-3-5-7-17/h3-9H,10-15H2,1-2H3,(H,25,28)
PGHOCJIPZFHMDX-UHFFFAOYSA-N
CSID:1281991, http://www.chemspider.com/Chemical-Structure.1281991.html (accessed 04:10, Jul 3, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.67 (Adapted Stein & Brown method) Melting Pt (deg C): 228.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-011 (Modified Grain method) Subcooled liquid VP: 3.82E-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): 21.63 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 113.28 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 : 3.49E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.290E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -15.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.456 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0084 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3791 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4635 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3906 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2780 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): 5.09E-007 Pa (3.82E-009 mm Hg) Log Koa (Koawin est ): 19.456 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89 Octanol/air (Koa) model: 7.01E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.6817 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.661E+004 Log Koc: 4.564 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 = 1.241 (BCF = 17.43) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 3.49E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.405E+014 hours (1.419E+013 days) Half-Life from Model Lake : 3.714E+015 hours (1.548E+014 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 2.16e-009 0.818 1000 Water 4.58 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.677 3.89e+004 0 Persistence Time: 7.73e+003 hr
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