Isopropyl 4-(2-chlorophenyl)-1-ethyl-2-methyl-5-oxo-1,4,5,7-tetrahydrofuro[3,4-b]pyridine-3-carboxylate
Clc1ccccc1C3C(=C(/N(\C2=C3\C(=O)OC2)CC)C)\C(=O)OC(C)C
InChI=1S/C20H22ClNO4/c1-5-22-12(4)16(20(24)26-11(2)3)17(13-8-6-7-9-14(13)21)18-15(22)10-25-19(18)23/h6-9,11,17H,5,10H2,1-4H3
NPUSXSOBPNHOPH-UHFFFAOYSA-N
CSID:8018314, http://www.chemspider.com/Chemical-Structure.8018314.html (accessed 12:59, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.86 (Adapted Stein & Brown method) Melting Pt (deg C): 200.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-009 (Modified Grain method) Subcooled liquid VP: 9.36E-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): 1.478 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.350E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -9.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5840 Biowin2 (Non-Linear Model) : 0.8975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1127 (months ) Biowin4 (Primary Survey Model) : 3.2415 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2460 Biowin6 (MITI Non-Linear Model): 0.0429 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3386 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): 1.25E-005 Pa (9.36E-008 mm Hg) Log Koa (Koawin est ): 13.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.24 Octanol/air (Koa) model: 2.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.897 Mackay model : 0.951 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.1750 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.994 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): 0.924 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.608E+004 Log Koc: 4.206 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.424 (BCF = 265.6) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 2.34E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.851E+007 hours (2.021E+006 days) Half-Life from Model Lake : 5.292E+008 hours (2.205E+007 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.0014 0.961 1000 Water 8.67 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.01 1.3e+004 0 Persistence Time: 2.83e+003 hr
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