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6-Methyl 3-(2-propoxyethyl) 4-(3-hydroxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
CCCOCCOC(=O)C1=C(NC2=C(C1c3cccc(c3)O)C(=O)C(C(C2)C)C(=O)OC)C
InChI=1S/C25H31NO7/c1-5-9-32-10-11-33-25(30)20-15(3)26-18-12-14(2)19(24(29)31-4)23(28)22(18)21(20)16-7-6-8-17(27)13-16/h6-8,13-14,19,21,26-27H,5,9-12H2,1-4H3
PTGJRCWJYMIUCT-UHFFFAOYSA-N
CSID:2540793, http://www.chemspider.com/Chemical-Structure.2540793.html (accessed 03:32, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.38 (Adapted Stein & Brown method) Melting Pt (deg C): 238.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-013 (Modified Grain method) Subcooled liquid VP: 9.78E-011 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): 189.6 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1019.2 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]: 1.515E-015 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) : 0.8619 Biowin2 (Non-Linear Model) : 0.9672 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4433 (weeks-months) Biowin4 (Primary Survey Model) : 3.6280 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5222 Biowin6 (MITI Non-Linear Model): 0.0876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0701 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): 1.3E-008 Pa (9.78E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 230 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 = 257.4685 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.911 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 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 : 4397 Log Koc: 3.643 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 = 1.496 (BCF = 31.35) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 1.51E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.269E+011 hours (3.445E+010 days) Half-Life from Model Lake : 9.02E+012 hours (3.759E+011 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 0.00017 0.649 1000 Water 13.5 900 1000 Soil 86.2 1.8e+003 1000 Sediment 0.222 8.1e+003 0 Persistence Time: 1.74e+003 hr
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