Ethyl 5-cyano-2-ethyl-6-oxo-1,6-dihydro-3-pyridinecarboxylate
CCc1c(cc(c(=O)[nH]1)C#N)C(=O)OCC
InChI=1S/C11H12N2O3/c1-3-9-8(11(15)16-4-2)5-7(6-12)10(14)13-9/h5H,3-4H2,1-2H3,(H,13,14)
DAGSXFPUYJKEMH-UHFFFAOYSA-N
CSID:114549, http://www.chemspider.com/Chemical-Structure.114549.html (accessed 18:19, Mar 28, 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) = 1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.49 (Adapted Stein & Brown method) Melting Pt (deg C): 170.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-007 (Modified Grain method) Subcooled liquid VP: 3.48E-006 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): 1840 log Kow used: 1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9237e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.748E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.18 (KowWin est) Log Kaw used: -11.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3340 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7161 (weeks-months) Biowin4 (Primary Survey Model) : 3.8992 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7048 Biowin6 (MITI Non-Linear Model): 0.6593 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2594 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): 0.000464 Pa (3.48E-006 mm Hg) Log Koa (Koawin est ): 12.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00647 Octanol/air (Koa) model: 0.865 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.189 Mackay model : 0.341 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.6146 E-12 cm3/molecule-sec Half-Life = 0.921 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.051 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.263250 E-17 cm3/molecule-sec Half-Life = 4.353 Days (at 7E11 mol/cm3) Half-Life = 104.479 Hrs Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.98 Log Koc: 1.716 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.207 (BCF = 1.61) log Kow used: 1.18 (estimated) Volatilization from Water: Henry LC: 1.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.275E+009 hours (3.448E+008 days) Half-Life from Model Lake : 9.027E+010 hours (3.761E+009 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.7e-006 18.2 1000 Water 38.3 900 1000 Soil 61.6 1.8e+003 1000 Sediment 0.0847 8.1e+003 0 Persistence Time: 1.09e+003 hr
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