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Methyl 5-cyano-4-(2-methoxyphenyl)-6-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-2-oxo-1,2,3,4-tetrahydro-3-pyridinecarboxylate
COc1ccc(cc1)NC(=O)CSC2=C(C(C(C(=O)N2)C(=O)OC)c3ccccc3OC)C#N
InChI=1S/C24H23N3O6S/c1-31-15-10-8-14(9-11-15)26-19(28)13-34-23-17(12-25)20(16-6-4-5-7-18(16)32-2)21(22(29)27-23)24(30)33-3/h4-11,20-21H,13H2,1-3H3,(H,26,28)(H,27,29)
BGUHVZJHFVQCNC-UHFFFAOYSA-N
CSID:3044868, http://www.chemspider.com/Chemical-Structure.3044868.html (accessed 19:37, May 2, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 741.74 (Adapted Stein & Brown method) Melting Pt (deg C): 325.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-018 (Modified Grain method) Subcooled liquid VP: 1.26E-014 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): 69.46 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 332.6 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 : 9.89E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.616E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -17.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7383 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8934 (months ) Biowin4 (Primary Survey Model) : 3.8133 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4578 Biowin6 (MITI Non-Linear Model): 0.0632 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7899 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): 1.68E-012 Pa (1.26E-014 mm Hg) Log Koa (Koawin est ): 18.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+006 Octanol/air (Koa) model: 6.21E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.3480 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.825 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1991 Log Koc: 3.299 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.081 (BCF = 1.205) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 9.89E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.299E+016 hours (5.413E+014 days) Half-Life from Model Lake : 1.417E+017 hours (5.905E+015 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000198 3.62 1000 Water 43.1 1.44e+003 1000 Soil 56.8 2.88e+003 1000 Sediment 0.0925 1.3e+004 0 Persistence Time: 1.29e+003 hr
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