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7-{3-[4-(2,3-Dimethylphenyl)-1-piperazinyl]propoxy}-2(1H)-quinolinone
Cc1cccc(c1C)N2CCN(CC2)CCCOc3ccc4ccc(=O)[nH]c4c3
InChI=1S/C24H29N3O2/c1-18-5-3-6-23(19(18)2)27-14-12-26(13-15-27)11-4-16-29-21-9-7-20-8-10-24(28)25-22(20)17-21/h3,5-10,17H,4,11-16H2,1-2H3,(H,25,28)
RRLWEQBPSAFVAS-UHFFFAOYSA-N
CSID:143695, http://www.chemspider.com/Chemical-Structure.143695.html (accessed 06:34, Jun 1, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.29 (Adapted Stein & Brown method) Melting Pt (deg C): 243.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-012 (Modified Grain method) Subcooled liquid VP: 5.88E-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): 6.071 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1341.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.10E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.164E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -13.603 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1228 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6118 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7655 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1285 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9383 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): 7.84E-008 Pa (5.88E-010 mm Hg) Log Koa (Koawin est ): 16.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.3 Octanol/air (Koa) model: 1.67E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 548.2095 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.048 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.860000 E-17 cm3/molecule-sec Half-Life = 0.236 Days (at 7E11 mol/cm3) Half-Life = 5.659 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.016E+004 Log Koc: 4.304 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 = 1.784 (BCF = 60.85) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 6.1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.899E+012 hours (7.913E+010 days) Half-Life from Model Lake : 2.072E+013 hours (8.633E+011 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 2.89e-006 0.432 1000 Water 5.65 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 0.292 3.89e+004 0 Persistence Time: 7.08e+003 hr
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