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Methyl 5-cyano-6-({2-[(2,6-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-(4-isopropylphenyl)-2-oxo-1,2,3,4-tetrahydro-3-pyridinecarboxylate
Cc1cccc(c1NC(=O)CSC2=C(C(C(C(=O)N2)C(=O)OC)c3ccc(cc3)C(C)C)C#N)C
InChI=1S/C27H29N3O4S/c1-15(2)18-9-11-19(12-10-18)22-20(13-28)26(30-25(32)23(22)27(33)34-5)35-14-21(31)29-24-16(3)7-6-8-17(24)4/h6-12,15,22-23H,14H2,1-5H3,(H,29,31)(H,30,32)
CMUUEDKHKFIYNA-UHFFFAOYSA-N
CSID:2993899, http://www.chemspider.com/Chemical-Structure.2993899.html (accessed 12:18, May 8, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 745.45 (Adapted Stein & Brown method) Melting Pt (deg C): 327.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-018 (Modified Grain method) Subcooled liquid VP: 9.98E-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): 4.978 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7522 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 : 6.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.964E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -14.563 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.843 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6337 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7628 (months ) Biowin4 (Primary Survey Model) : 3.4390 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1023 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8754 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): 1.33E-012 Pa (9.98E-015 mm Hg) Log Koa (Koawin est ): 16.843 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E+006 Octanol/air (Koa) model: 1.71E+004 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 = 58.3342 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.200 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 : 5.197E+004 Log Koc: 4.716 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 = 1.055 (BCF = 11.35) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 6.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.94E+013 hours (8.085E+011 days) Half-Life from Model Lake : 2.117E+014 hours (8.82E+012 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.0554 4.36 1000 Water 20 1.44e+003 1000 Soil 79.9 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 1.72e+003 hr
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