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N-Cyclohexyl-6-ethoxy-2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinecarboxamide
CCOc1ccc2c(c1)C(CC(N2C(=O)NC3CCCCC3)(C)C)C
InChI=1S/C21H32N2O2/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/h11-13,15-16H,5-10,14H2,1-4H3,(H,22,24)
XLRZYHBICACEKI-UHFFFAOYSA-N
CSID:2979007, http://www.chemspider.com/Chemical-Structure.2979007.html (accessed 04:41, Jun 1, 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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.41 (Adapted Stein & Brown method) Melting Pt (deg C): 196.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-009 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 0.04505 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25786 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 : 1.95E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.210E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -7.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5862 Biowin2 (Non-Linear Model) : 0.3141 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0928 (months ) Biowin4 (Primary Survey Model) : 3.2059 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1469 Biowin6 (MITI Non-Linear Model): 0.0363 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6607 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): 2.71E-005 Pa (2.03E-007 mm Hg) Log Koa (Koawin est ): 13.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.111 Octanol/air (Koa) model: 3.53 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.8 Mackay model : 0.899 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.2616 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.242 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.849 (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 = 3.963 (BCF = 9181) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 1.95E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.573E+005 hours (2.322E+004 days) Half-Life from Model Lake : 6.08E+006 hours (2.533E+005 days) Removal In Wastewater Treatment: Total removal: 92.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.62 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 0.0189 4.48 1000 Water 2.47 1.44e+003 1000 Soil 44.7 2.88e+003 1000 Sediment 52.8 1.3e+004 0 Persistence Time: 4.67e+003 hr
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