Pentyl 2,7,7-trimethyl-5-oxo-4-(4-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCCCCOC(=O)C1=C(NC2=C(C1c3ccncc3)C(=O)CC(C2)(C)C)C
InChI=1S/C23H30N2O3/c1-5-6-7-12-28-22(27)19-15(2)25-17-13-23(3,4)14-18(26)21(17)20(19)16-8-10-24-11-9-16/h8-11,20,25H,5-7,12-14H2,1-4H3
SUXCWUCCDQXWJV-UHFFFAOYSA-N
CSID:2348476, http://www.chemspider.com/Chemical-Structure.2348476.html (accessed 12:28, Apr 19, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.16 (Adapted Stein & Brown method) Melting Pt (deg C): 208.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-010 (Modified Grain method) Subcooled liquid VP: 4.59E-008 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): 143.1 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 108.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines 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]: 1.829E-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) : 0.7249 Biowin2 (Non-Linear Model) : 0.7979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2933 (weeks-months) Biowin4 (Primary Survey Model) : 3.5743 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3649 Biowin6 (MITI Non-Linear Model): 0.0710 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1350 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): 6.12E-006 Pa (4.59E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.49 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.7791 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.819 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): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.129E+004 Log Koc: 4.910 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.658E-003 L/mol-sec Kb Half-Life at pH 8: 13.243 years Kb Half-Life at pH 7: 132.432 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.678 (BCF = 476.4) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 1.83E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6.261E+008 hours (2.609E+007 days) Half-Life from Model Lake : 6.83E+009 hours (2.846E+008 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.000347 0.871 1000 Water 10.3 900 1000 Soil 83.7 1.8e+003 1000 Sediment 6.02 8.1e+003 0 Persistence Time: 1.95e+003 hr
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