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6-Chloro-3-[(dimethylamino)methyl]-2-phenyl-4(1H)-quinolinone
CN(C)Cc1c(=O)c2cc(ccc2[nH]c1c3ccccc3)Cl
InChI=1S/C18H17ClN2O/c1-21(2)11-15-17(12-6-4-3-5-7-12)20-16-9-8-13(19)10-14(16)18(15)22/h3-10H,11H2,1-2H3,(H,20,22)
WJKFJLKNXBRDQI-UHFFFAOYSA-N
CSID:641969, http://www.chemspider.com/Chemical-Structure.641969.html (accessed 21:36, Apr 23, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.22 (Adapted Stein & Brown method) Melting Pt (deg C): 184.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-008 (Modified Grain method) Subcooled liquid VP: 9.09E-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): 117.8 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68.67 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 : 7.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.918E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -11.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1121 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9111 (months ) Biowin4 (Primary Survey Model) : 2.8174 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2211 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9892 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): 0.000121 Pa (9.09E-007 mm Hg) Log Koa (Koawin est ): 14.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0248 Octanol/air (Koa) model: 241 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.472 Mackay model : 0.664 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.5027 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.131 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.568 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5201 Log Koc: 3.716 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 = 1.121 (BCF = 13.2) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 7.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.442E+010 hours (6.009E+008 days) Half-Life from Model Lake : 1.573E+011 hours (6.555E+009 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 7.68e-007 1.07 1000 Water 9.27 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.722 1.3e+004 0 Persistence Time: 2.82e+003 hr
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