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3-Isopropyl 6-methyl 4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
CC1CC2=C(C(C(=C(N2)C)C(=O)OC(C)C)c3ccc(c(c3)OC)OC)C(=O)C1C(=O)OC
InChI=1S/C25H31NO7/c1-12(2)33-25(29)20-14(4)26-16-10-13(3)19(24(28)32-7)23(27)22(16)21(20)15-8-9-17(30-5)18(11-15)31-6/h8-9,11-13,19,21,26H,10H2,1-7H3
IZKUVSALUQSCAC-UHFFFAOYSA-N
CSID:4246430, http://www.chemspider.com/Chemical-Structure.4246430.html (accessed 03:17, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.60 (Adapted Stein & Brown method) Melting Pt (deg C): 225.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-011 (Modified Grain method) Subcooled liquid VP: 5.79E-009 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): 26.26 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3838 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]: 9.537E-013 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) : 1.3572 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2794 (weeks-months) Biowin4 (Primary Survey Model) : 3.7523 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5917 Biowin6 (MITI Non-Linear Model): 0.1235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1896 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): 7.72E-007 Pa (5.79E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.1990 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.616 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): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3448 Log Koc: 3.538 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.503E-003 L/mol-sec Kb Half-Life at pH 8: 14.610 years Kb Half-Life at pH 7: 146.096 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.747 (BCF = 55.89) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 9.54E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.313E+009 hours (5.472E+007 days) Half-Life from Model Lake : 1.433E+010 hours (5.969E+008 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 0.00157 0.741 1000 Water 12.6 900 1000 Soil 87 1.8e+003 1000 Sediment 0.43 8.1e+003 0 Persistence Time: 1.75e+003 hr
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