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6-Chloro-4-phenyl-3-(1-pyrrolidinyl)-2(1H)-quinolinone
c1ccc(cc1)c2c3cc(ccc3[nH]c(=O)c2N4CCCC4)Cl
InChI=1S/C19H17ClN2O/c20-14-8-9-16-15(12-14)17(13-6-2-1-3-7-13)18(19(23)21-16)22-10-4-5-11-22/h1-3,6-9,12H,4-5,10-11H2,(H,21,23)
KZCOCUBQHCHERY-UHFFFAOYSA-N
CSID:624559, http://www.chemspider.com/Chemical-Structure.624559.html (accessed 23:37, Apr 25, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.00 (Adapted Stein & Brown method) Melting Pt (deg C): 210.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-010 (Modified Grain method) Subcooled liquid VP: 3.46E-008 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): 2.908 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 373.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.69E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.423E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -9.717 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6145 Biowin2 (Non-Linear Model) : 0.2334 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0212 (months ) Biowin4 (Primary Survey Model) : 3.2008 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0727 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7809 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): 4.61E-006 Pa (3.46E-008 mm Hg) Log Koa (Koawin est ): 13.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.65 Octanol/air (Koa) model: 15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.7281 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.887 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.835831 E-17 cm3/molecule-sec Half-Life = 0.117 Days (at 7E11 mol/cm3) Half-Life = 2.796 Hrs Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.184E+005 Log Koc: 5.073 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 = 2.437 (BCF = 273.7) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 4.69E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.25E+008 hours (9.374E+006 days) Half-Life from Model Lake : 2.454E+009 hours (1.023E+008 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.000772 1.09 1000 Water 8.52 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.03 1.3e+004 0 Persistence Time: 2.89e+003 hr
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