N-(2-Bromo-4-methylphenyl)-1-hexyl-2-hydroxy-4-oxo-1,4-dihydro-3-quinolinecarboxamide
CCCCCCn1c2ccccc2c(=O)c(c1O)C(=O)Nc3ccc(cc3Br)C
InChI=1S/C23H25BrN2O3/c1-3-4-5-8-13-26-19-10-7-6-9-16(19)21(27)20(23(26)29)22(28)25-18-12-11-15(2)14-17(18)24/h6-7,9-12,14,29H,3-5,8,13H2,1-2H3,(H,25,28)
JJIIITNSCITHKJ-UHFFFAOYSA-N
CSID:1269483, http://www.chemspider.com/Chemical-Structure.1269483.html (accessed 02:10, Apr 19, 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) = 5.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.43 (Adapted Stein & Brown method) Melting Pt (deg C): 273.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-017 (Modified Grain method) Subcooled liquid VP: 1.72E-014 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): 0.02281 log Kow used: 5.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0069718 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.416E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.58 (KowWin est) Log Kaw used: -14.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7530 Biowin2 (Non-Linear Model) : 0.1666 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1044 (months ) Biowin4 (Primary Survey Model) : 3.2596 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1854 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3729 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): 2.29E-012 Pa (1.72E-014 mm Hg) Log Koa (Koawin est ): 20.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E+006 Octanol/air (Koa) model: 7.23E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.9069 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.521 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2686 Log Koc: 3.429 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 = 2.759 (BCF = 574.6) log Kow used: 5.58 (estimated) Volatilization from Water: Henry LC: 3.16E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.962E+013 hours (1.651E+012 days) Half-Life from Model Lake : 4.323E+014 hours (1.801E+013 days) Removal In Wastewater Treatment: Total removal: 89.21 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.46 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 0.00822 4.89 1000 Water 3.87 1.44e+003 1000 Soil 57.6 2.88e+003 1000 Sediment 38.5 1.3e+004 0 Persistence Time: 4.22e+003 hr
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