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6-Methyl 3-(2-propoxyethyl) 2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
CCCOCCOC(=O)C1=C(NC2=C(C1c3ccc(cc3)OCCC)C(=O)C(C(C2)C)C(=O)OC)C
InChI=1S/C28H37NO7/c1-6-12-34-14-15-36-28(32)23-18(4)29-21-16-17(3)22(27(31)33-5)26(30)25(21)24(23)19-8-10-20(11-9-19)35-13-7-2/h8-11,17,22,24,29H,6-7,12-16H2,1-5H3
UQQYGZXDZOQGCE-UHFFFAOYSA-N
CSID:3223224, http://www.chemspider.com/Chemical-Structure.3223224.html (accessed 03:44, Jul 4, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.41 (Adapted Stein & Brown method) Melting Pt (deg C): 244.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-012 (Modified Grain method) Subcooled liquid VP: 4.88E-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): 1.293 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5535 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]: 1.037E-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) : 0.8579 Biowin2 (Non-Linear Model) : 0.9841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2358 (months ) Biowin4 (Primary Survey Model) : 3.6048 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6273 Biowin6 (MITI Non-Linear Model): 0.1363 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1398 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): 6.51E-008 Pa (4.88E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 46.1 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.5821 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.598 Hrs 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6574 Log Koc: 3.818 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 = 2.685 (BCF = 483.7) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 1.04E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.262E+009 hours (5.257E+007 days) Half-Life from Model Lake : 1.376E+010 hours (5.735E+008 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 0.00793 0.728 1000 Water 9.67 1.44e+003 1000 Soil 82.8 2.88e+003 1000 Sediment 7.56 1.3e+004 0 Persistence Time: 2.36e+003 hr
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