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Ethyl ({3-cyano-6-methyl-5-[(2-methylphenyl)carbamoyl]-4-phenyl-1,4-dihydro-2-pyridinyl}sulfanyl)acetate
CCOC(=O)CSC1=C(C(C(=C(N1)C)C(=O)Nc2ccccc2C)c3ccccc3)C#N
InChI=1S/C25H25N3O3S/c1-4-31-21(29)15-32-25-19(14-26)23(18-11-6-5-7-12-18)22(17(3)27-25)24(30)28-20-13-9-8-10-16(20)2/h5-13,23,27H,4,15H2,1-3H3,(H,28,30)
VZQNKBZUWQCAQW-UHFFFAOYSA-N
CSID:2396333, http://www.chemspider.com/Chemical-Structure.2396333.html (accessed 00:06, Jul 6, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.27 (Adapted Stein & Brown method) Melting Pt (deg C): 286.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-015 (Modified Grain method) Subcooled liquid VP: 2.16E-012 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): 3.378 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.565 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.742E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -14.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6171 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1105 (months ) Biowin4 (Primary Survey Model) : 3.4823 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1613 Biowin6 (MITI Non-Linear Model): 0.0103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5836 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): 2.88E-010 Pa (2.16E-012 mm Hg) Log Koa (Koawin est ): 17.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+004 Octanol/air (Koa) model: 1.05E+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 = 161.4106 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.795 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 : 5.71E+004 Log Koc: 4.757 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.587E+000 L/mol-sec Kb Half-Life at pH 8: 5.055 days Kb Half-Life at pH 7: 50.545 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.459 (BCF = 28.8) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 3.61E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.431E+013 hours (1.43E+012 days) Half-Life from Model Lake : 3.743E+014 hours (1.56E+013 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 0.000163 1.11 1000 Water 11.9 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 0.189 1.3e+004 0 Persistence Time: 2.57e+003 hr
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