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Butyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCCCOC(=O)C1=C(NC2=C(C1c3ccc(cc3)N(C)C)C(=O)CC(C2)(C)C)C
InChI=1S/C25H34N2O3/c1-7-8-13-30-24(29)21-16(2)26-19-14-25(3,4)15-20(28)23(19)22(21)17-9-11-18(12-10-17)27(5)6/h9-12,22,26H,7-8,13-15H2,1-6H3
SWQJQVIOTDNQDQ-UHFFFAOYSA-N
CSID:2357963, http://www.chemspider.com/Chemical-Structure.2357963.html (accessed 07:38, Jun 17, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.60 (Adapted Stein & Brown method) Melting Pt (deg C): 216.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-010 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 0.8605 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9058 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]: 9.480E-011 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) : 0.6608 Biowin2 (Non-Linear Model) : 0.5962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1906 (months ) Biowin4 (Primary Survey Model) : 3.2645 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1816 Biowin6 (MITI Non-Linear Model): 0.0155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0361 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): 2.21E-006 Pa (1.66E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 357.0179 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.571 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): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.053E+004 Log Koc: 4.312 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 = 3.352 (BCF = 2248) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 9.48E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.251E+007 hours (5.214E+005 days) Half-Life from Model Lake : 1.365E+008 hours (5.688E+006 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.00696 0.519 1000 Water 6.51 1.44e+003 1000 Soil 58.9 2.88e+003 1000 Sediment 34.6 1.3e+004 0 Persistence Time: 2.8e+003 hr
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