6-Methyl 3-propyl 4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
CCCOC(=O)C1=C(NC2=C(C1c3ccc(cc3)N(CC)CC)C(=O)C(C(C2)C)C(=O)OC)C
InChI=1S/C27H36N2O5/c1-7-14-34-27(32)22-17(5)28-20-15-16(4)21(26(31)33-6)25(30)24(20)23(22)18-10-12-19(13-11-18)29(8-2)9-3/h10-13,16,21,23,28H,7-9,14-15H2,1-6H3
JTAFWDPDRLEFDA-UHFFFAOYSA-N
CSID:2496519, http://www.chemspider.com/Chemical-Structure.2496519.html (accessed 13:02, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.98 (Adapted Stein & Brown method) Melting Pt (deg C): 233.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-011 (Modified Grain method) Subcooled liquid VP: 2.08E-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): 0.9832 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2309 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.463E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8829 Biowin2 (Non-Linear Model) : 0.9714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1164 (months ) Biowin4 (Primary Survey Model) : 3.2941 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3396 Biowin6 (MITI Non-Linear Model): 0.0209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9873 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-007 Pa (2.08E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.8 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 356.1918 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.621 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.383E+004 Log Koc: 4.141 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.693E-003 L/mol-sec Kb Half-Life at pH 8: 12.974 years Kb Half-Life at pH 7: 129.740 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.970 (BCF = 934) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 7.46E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.698E+008 hours (7.076E+006 days) Half-Life from Model Lake : 1.853E+009 hours (7.72E+007 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.00764 0.519 1000 Water 9.11 1.44e+003 1000 Soil 74.2 2.88e+003 1000 Sediment 16.7 1.3e+004 0 Persistence Time: 2.33e+003 hr
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