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N-Cyclohexyl-6-ethoxy-2,2,4-trimethyl-1(2H)-quinolinecarboxamide
CCOc1ccc2c(c1)C(=CC(N2C(=O)NC3CCCCC3)(C)C)C
InChI=1S/C21H30N2O2/c1-5-25-17-11-12-19-18(13-17)15(2)14-21(3,4)23(19)20(24)22-16-9-7-6-8-10-16/h11-14,16H,5-10H2,1-4H3,(H,22,24)
GPZCQLVDOXLYQT-UHFFFAOYSA-N
CSID:644953, http://www.chemspider.com/Chemical-Structure.644953.html (accessed 23:12, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.30 (Adapted Stein & Brown method) Melting Pt (deg C): 198.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-009 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 0.05478 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34593 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.53E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.999E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -7.409 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5325 Biowin2 (Non-Linear Model) : 0.2092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1721 (months ) Biowin4 (Primary Survey Model) : 3.2773 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1491 Biowin6 (MITI Non-Linear Model): 0.0244 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5329 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): 2.16E-005 Pa (1.62E-007 mm Hg) Log Koa (Koawin est ): 13.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.139 Octanol/air (Koa) model: 5.87 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.834 Mackay model : 0.917 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.2188 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.033 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): 0.876 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4709 Log Koc: 3.673 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 = 3.897 (BCF = 7892) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 9.53E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.137E+006 hours (4.737E+004 days) Half-Life from Model Lake : 1.24E+007 hours (5.168E+005 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.00773 1.02 1000 Water 2.87 1.44e+003 1000 Soil 42.9 2.88e+003 1000 Sediment 54.2 1.3e+004 0 Persistence Time: 4.19e+003 hr
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