Try beta.chemspider
Methyl 5-cyano-6-[(2-methoxy-2-oxoethyl)sulfanyl]-4-(2-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydro-3-pyridinecarboxylate
COc1ccccc1C2C(C(=O)NC(=C2C#N)SCC(=O)OC)C(=O)OC
InChI=1S/C18H18N2O6S/c1-24-12-7-5-4-6-10(12)14-11(8-19)17(27-9-13(21)25-2)20-16(22)15(14)18(23)26-3/h4-7,14-15H,9H2,1-3H3,(H,20,22)
GHOGZMABNBYCRE-UHFFFAOYSA-N
CSID:2151192, http://www.chemspider.com/Chemical-Structure.2151192.html (accessed 07:33, May 14, 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) = 0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.71 (Adapted Stein & Brown method) Melting Pt (deg C): 240.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-012 (Modified Grain method) Subcooled liquid VP: 8.69E-010 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): 62.16 log Kow used: 0.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15838 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.397E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.21 (KowWin est) Log Kaw used: -14.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6138 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3473 (weeks-months) Biowin4 (Primary Survey Model) : 3.8912 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7179 Biowin6 (MITI Non-Linear Model): 0.4234 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1536 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): 1.16E-007 Pa (8.69E-010 mm Hg) Log Koa (Koawin est ): 15.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.9 Octanol/air (Koa) model: 324 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.2814 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.322 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 244 Log Koc: 2.387 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.680E+000 L/mol-sec Kb Half-Life at pH 8: 4.774 days Kb Half-Life at pH 7: 47.739 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.21 (estimated) Volatilization from Water: Henry LC: 3E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.856E+013 hours (1.607E+012 days) Half-Life from Model Lake : 4.207E+014 hours (1.753E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.79e-007 4.6 1000 Water 45.4 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 987 hr
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