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Methyl 4-(2-chlorophenyl)-5-cyano-6-({2-[(2-ethylphenyl)amino]-2-oxoethyl}sulfanyl)-2-methyl-1,4-dihydro-3-pyridinecarboxylate
CCc1ccccc1NC(=O)CSC2=C(C(C(=C(N2)C)C(=O)OC)c3ccccc3Cl)C#N
InChI=1S/C25H24ClN3O3S/c1-4-16-9-5-8-12-20(16)29-21(30)14-33-24-18(13-27)23(17-10-6-7-11-19(17)26)22(15(2)28-24)25(31)32-3/h5-12,23,28H,4,14H2,1-3H3,(H,29,30)
OKIXVFCFOUMQTE-UHFFFAOYSA-N
CSID:2739546, http://www.chemspider.com/Chemical-Structure.2739546.html (accessed 05:15, Jun 15, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.96 (Adapted Stein & Brown method) Melting Pt (deg C): 295.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.74E-016 (Modified Grain method) Subcooled liquid VP: 6.89E-013 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): 0.5751 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.916 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.433E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -14.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2902 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8058 (months ) Biowin4 (Primary Survey Model) : 3.2624 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0894 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9642 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): 9.19E-011 Pa (6.89E-013 mm Hg) Log Koa (Koawin est ): 18.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.27E+004 Octanol/air (Koa) model: 6.34E+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 = 123.9966 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.035 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 Hrs 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 : 1.63E+005 Log Koc: 5.212 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.956 (BCF = 90.29) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 2.67E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.814E+013 hours (2.006E+012 days) Half-Life from Model Lake : 5.252E+014 hours (2.188E+013 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.000363 1.33 1000 Water 9.34 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.709 1.3e+004 0 Persistence Time: 2.8e+003 hr
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