N-[3-(2-Fluorophenyl)-1-methyl-4-oxo-1,4-dihydro-2-quinolinyl]cyclohexanecarboxamide
Cn1c2ccccc2c(=O)c(c1NC(=O)C3CCCCC3)c4ccccc4F
InChI=1S/C23H23FN2O2/c1-26-19-14-8-6-12-17(19)21(27)20(16-11-5-7-13-18(16)24)22(26)25-23(28)15-9-3-2-4-10-15/h5-8,11-15H,2-4,9-10H2,1H3,(H,25,28)
SJGGPWXIFYOXCK-UHFFFAOYSA-N
CSID:4084543, http://www.chemspider.com/Chemical-Structure.4084543.html (accessed 11:33, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.24 (Adapted Stein & Brown method) Melting Pt (deg C): 235.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.16E-012 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 0.15 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.273 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.709E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -10.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2309 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6244 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2104 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0596 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6022 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): 2.03E-007 Pa (1.52E-009 mm Hg) Log Koa (Koawin est ): 15.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.8 Octanol/air (Koa) model: 793 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.6411 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.586 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 4.297E+004 Log Koc: 4.633 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 = 2.466 (BCF = 292.3) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 1.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.492E+008 hours (3.955E+007 days) Half-Life from Model Lake : 1.035E+010 hours (4.314E+008 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.00139 3.71 1000 Water 2.61 4.32e+003 1000 Soil 77.9 8.64e+003 1000 Sediment 19.5 3.89e+004 0 Persistence Time: 9.73e+003 hr
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