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Methyl 5-cyano-4-(4-isopropylphenyl)-6-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-2-oxo-1,2,3,4-tetrahydro-3-pyridinecarboxylate
CC(C)c1ccc(cc1)C2C(C(=O)NC(=C2C#N)SCC(=O)Nc3ccc(cc3)OC)C(=O)OC
InChI=1S/C26H27N3O5S/c1-15(2)16-5-7-17(8-6-16)22-20(13-27)25(29-24(31)23(22)26(32)34-4)35-14-21(30)28-18-9-11-19(33-3)12-10-18/h5-12,15,22-23H,14H2,1-4H3,(H,28,30)(H,29,31)
GFCUYHSIKGIQDX-UHFFFAOYSA-N
CSID:2666104, http://www.chemspider.com/Chemical-Structure.2666104.html (accessed 14:37, Apr 23, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 745.90 (Adapted Stein & Brown method) Melting Pt (deg C): 327.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-018 (Modified Grain method) Subcooled liquid VP: 9.7E-015 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): 3.894 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.542 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 : 3.25E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.154E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -15.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6553 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8500 (months ) Biowin4 (Primary Survey Model) : 3.6503 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2174 Biowin6 (MITI Non-Linear Model): 0.0165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1288 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): 1.29E-012 Pa (9.7E-015 mm Hg) Log Koa (Koawin est ): 18.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32E+006 Octanol/air (Koa) model: 4.54E+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 = 51.4823 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.493 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 : 1.353E+004 Log Koc: 4.131 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 = 1.140 (BCF = 13.8) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 3.25E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.002E+014 hours (1.668E+013 days) Half-Life from Model Lake : 4.366E+015 hours (1.819E+014 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.00468 4.94 1000 Water 16.3 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.114 1.3e+004 0 Persistence Time: 2.23e+003 hr
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