Butyl 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCCCOC(=O)C1=C(NC2=C(C1c3ccc4c(c3)OCO4)C(=O)CC(C2)(C)C)C
InChI=1S/C24H29NO5/c1-5-6-9-28-23(27)20-14(2)25-16-11-24(3,4)12-17(26)22(16)21(20)15-7-8-18-19(10-15)30-13-29-18/h7-8,10,21,25H,5-6,9,11-13H2,1-4H3
XBKXINSIFPYBIB-UHFFFAOYSA-N
CSID:2347598, http://www.chemspider.com/Chemical-Structure.2347598.html (accessed 23:35, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.12 (Adapted Stein & Brown method) Melting Pt (deg C): 220.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.81E-011 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 16.23 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.544 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.939E-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) : 0.1163 Biowin2 (Non-Linear Model) : 0.0079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5009 (weeks-months) Biowin4 (Primary Survey Model) : 3.6002 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2933 Biowin6 (MITI Non-Linear Model): 0.0156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1546 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): 1.43E-006 Pa (1.07E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 428.2638 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.982 Min Ozone Reaction: OVERALL Ozone Rate Constant = 24.427498 E-17 cm3/molecule-sec Half-Life = 0.047 Days (at 7E11 mol/cm3) Half-Life = 1.126 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 476.6 Log Koc: 2.678 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 = 2.196 (BCF = 157.1) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 2.94E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.041E+008 hours (1.684E+007 days) Half-Life from Model Lake : 4.408E+009 hours (1.837E+008 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 0.00226 0.391 1000 Water 12.1 900 1000 Soil 86.3 1.8e+003 1000 Sediment 1.62 8.1e+003 0 Persistence Time: 1.7e+003 hr
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