3-(2-Methoxyethyl) 6-methyl 4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
CC1CC2=C(C(C(=C(N2)C)C(=O)OCCOC)c3ccc(cc3)N(C)C)C(=O)C1C(=O)OC
InChI=1S/C25H32N2O6/c1-14-13-18-22(23(28)19(14)24(29)32-6)21(16-7-9-17(10-8-16)27(3)4)20(15(2)26-18)25(30)33-12-11-31-5/h7-10,14,19,21,26H,11-13H2,1-6H3
DKRLVVYTENGWHO-UHFFFAOYSA-N
CSID:4480164, http://www.chemspider.com/Chemical-Structure.4480164.html (accessed 22:13, Mar 28, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.82 (Adapted Stein & Brown method) Melting Pt (deg C): 227.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-011 (Modified Grain method) Subcooled liquid VP: 4.02E-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): 95.72 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1137.3 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]: 1.669E-013 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) : 0.5413 Biowin2 (Non-Linear Model) : 0.5662 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1343 (months ) Biowin4 (Primary Survey Model) : 3.3018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2781 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2966 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): 5.36E-007 Pa (4.02E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.6 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 371.1758 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.748 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 371.7 Log Koc: 2.570 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.291E-003 L/mol-sec Kb Half-Life at pH 8: 5.118 years Kb Half-Life at pH 7: 51.180 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.246 (BCF = 17.64) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 1.67E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 7.494E+009 hours (3.122E+008 days) Half-Life from Model Lake : 8.175E+010 hours (3.406E+009 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 0.000312 0.504 1000 Water 14.4 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 0.131 1.3e+004 0 Persistence Time: 2.36e+003 hr
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