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4-(3-Methoxy-4-propoxyphenyl)-2-methyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone
CCCOc1ccc(cc1OC)C2C3=C(CCCC3=O)NC(=C2C(=O)N4CCOCC4)C
InChI=1S/C25H32N2O5/c1-4-12-32-20-9-8-17(15-21(20)30-3)23-22(25(29)27-10-13-31-14-11-27)16(2)26-18-6-5-7-19(28)24(18)23/h8-9,15,23,26H,4-7,10-14H2,1-3H3
OQGBDLJSRWLWPS-UHFFFAOYSA-N
CSID:2215808, http://www.chemspider.com/Chemical-Structure.2215808.html (accessed 21:00, Apr 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.67 (Adapted Stein & Brown method) Melting Pt (deg C): 251.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.21E-013 (Modified Grain method) Subcooled liquid VP: 2.08E-010 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): 51.59 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 365.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.101E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -17.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8798 Biowin2 (Non-Linear Model) : 0.8514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9736 (months ) Biowin4 (Primary Survey Model) : 3.5146 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3242 Biowin6 (MITI Non-Linear Model): 0.0464 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2421 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): 2.77E-008 Pa (2.08E-010 mm Hg) Log Koa (Koawin est ): 19.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 108 Octanol/air (Koa) model: 9.1E+006 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 = 262.9558 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.287 Min Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs 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 : 3679 Log Koc: 3.566 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 = 0.671 (BCF = 4.685) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 3.98E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.088E+016 hours (1.287E+015 days) Half-Life from Model Lake : 3.368E+017 hours (1.403E+016 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 2.32e-009 0.559 1000 Water 28.2 1.44e+003 1000 Soil 71.7 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.7e+003 hr
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