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6-Methyl 3-(2-phenoxyethyl) 4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
CC1CC2=C(C(C(=C(N2)C)C(=O)OCCOc3ccccc3)c4ccc(cc4)O)C(=O)C1C(=O)OC
InChI=1S/C28H29NO7/c1-16-15-21-25(26(31)22(16)27(32)34-3)24(18-9-11-19(30)12-10-18)23(17(2)29-21)28(33)36-14-13-35-20-7-5-4-6-8-20/h4-12,16,22,24,29-30H,13-15H2,1-3H3
IGVFMMYSNNMKMI-UHFFFAOYSA-N
CSID:4480245, http://www.chemspider.com/Chemical-Structure.4480245.html (accessed 20:48, Jul 5, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.73 (Adapted Stein & Brown method) Melting Pt (deg C): 261.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-014 (Modified Grain method) Subcooled liquid VP: 3.99E-012 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): 15.35 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.766 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Phenols 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]: 4.298E-016 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) : 1.4530 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3407 (weeks-months) Biowin4 (Primary Survey Model) : 3.6707 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5566 Biowin6 (MITI Non-Linear Model): 0.1021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2740 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): 5.32E-010 Pa (3.99E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.64E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.5658 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.559 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.178E+005 Log Koc: 5.071 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.291E-003 L/mol-sec Kb Half-Life at pH 8: 5.118 years Kb Half-Life at pH 7: 51.180 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.285 (BCF = 192.9) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 4.3E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.02E+012 hours (1.258E+011 days) Half-Life from Model Lake : 3.295E+013 hours (1.373E+012 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.0012 0.698 1000 Water 11.3 900 1000 Soil 86.6 1.8e+003 1000 Sediment 2.02 8.1e+003 0 Persistence Time: 1.82e+003 hr
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