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5-Cyano-6-(ethylsulfanyl)-2-methyl-N-phenyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxamide
CCSC1=C(C(C(=C(N1)C)C(=O)Nc2ccccc2)c3cccs3)C#N
InChI=1S/C20H19N3OS2/c1-3-25-20-15(12-21)18(16-10-7-11-26-16)17(13(2)22-20)19(24)23-14-8-5-4-6-9-14/h4-11,18,22H,3H2,1-2H3,(H,23,24)
OZARBJGYCNRVJI-UHFFFAOYSA-N
CSID:2112989, http://www.chemspider.com/Chemical-Structure.2112989.html (accessed 02:43, Jul 4, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.01 (Adapted Stein & Brown method) Melting Pt (deg C): 260.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-013 (Modified Grain method) Subcooled liquid VP: 6.16E-011 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): 4.871 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 414.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.46E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.680E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -12.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4197 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1911 (months ) Biowin4 (Primary Survey Model) : 3.4172 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0851 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3143 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): 8.21E-009 Pa (6.16E-011 mm Hg) Log Koa (Koawin est ): 15.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 365 Octanol/air (Koa) model: 1.01E+003 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 = 173.1560 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.741 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 : 6.187E+004 Log Koc: 4.791 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.687 (BCF = 48.65) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 7.46E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.533E+011 hours (6.387E+009 days) Half-Life from Model Lake : 1.672E+012 hours (6.968E+010 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 0.000934 1.06 1000 Water 10.4 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.332 1.3e+004 0 Persistence Time: 2.66e+003 hr
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