Allyl 4-(6-chloro-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CCCC2=O)c3cc4c(cc3Cl)OCO4)C(=O)OCC=C
InChI=1S/C21H20ClNO5/c1-3-7-26-21(25)18-11(2)23-14-5-4-6-15(24)20(14)19(18)12-8-16-17(9-13(12)22)28-10-27-16/h3,8-9,19,23H,1,4-7,10H2,2H3
MYGJTHTZZLMFRU-UHFFFAOYSA-N
CSID:2368210, http://www.chemspider.com/Chemical-Structure.2368210.html (accessed 04:17, Apr 20, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.29 (Adapted Stein & Brown method) Melting Pt (deg C): 211.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-010 (Modified Grain method) Subcooled liquid VP: 3.03E-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): 106.9 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.9 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 : 2.73E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.552E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -12.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.822 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5474 Biowin2 (Non-Linear Model) : 0.3555 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1028 (months ) Biowin4 (Primary Survey Model) : 3.3500 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3653 Biowin6 (MITI Non-Linear Model): 0.0419 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7146 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): 4.04E-006 Pa (3.03E-008 mm Hg) Log Koa (Koawin est ): 15.822 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.743 Octanol/air (Koa) model: 1.63E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.0490 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.697 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 15.987499 E-17 cm3/molecule-sec Half-Life = 0.072 Days (at 7E11 mol/cm3) Half-Life = 1.720 Hrs Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1026 Log Koc: 3.011 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.607E-003 L/mol-sec Kb Half-Life at pH 8: 3.917 years Kb Half-Life at pH 7: 39.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.507 (BCF = 32.12) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 2.73E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.305E+011 hours (1.794E+010 days) Half-Life from Model Lake : 4.696E+012 hours (1.957E+011 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 5.95e-007 0.77 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.212 1.3e+004 0 Persistence Time: 2.62e+003 hr
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