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5-Acetyl-6-methyl-2-(methylsulfanyl)-4-phenyl-1,4-dihydro-3-pyridinecarbonitrile
CC1=C(C(C(=C(N1)SC)C#N)c2ccccc2)C(=O)C
InChI=1S/C16H16N2OS/c1-10-14(11(2)19)15(12-7-5-4-6-8-12)13(9-17)16(18-10)20-3/h4-8,15,18H,1-3H3
JFSDHMISHAZGDL-UHFFFAOYSA-N
CSID:2115828, http://www.chemspider.com/Chemical-Structure.2115828.html (accessed 14:54, Jun 16, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.56 (Adapted Stein & Brown method) Melting Pt (deg C): 181.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-008 (Modified Grain method) Subcooled liquid VP: 8.91E-007 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): 2719 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4036.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.862E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -8.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2626 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4375 (weeks-months) Biowin4 (Primary Survey Model) : 3.3297 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1214 Biowin6 (MITI Non-Linear Model): 0.0183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0424 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): 0.000119 Pa (8.91E-007 mm Hg) Log Koa (Koawin est ): 10.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0253 Octanol/air (Koa) model: 0.00397 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.477 Mackay model : 0.669 Octanol/air (Koa) model: 0.241 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.5247 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.901 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.020000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.374 Hrs Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1951 Log Koc: 3.290 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 = 0.642 (BCF = 4.384) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 8.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.19E+007 hours (4.956E+005 days) Half-Life from Model Lake : 1.298E+008 hours (5.407E+006 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.00187 0.779 1000 Water 28.4 900 1000 Soil 71.5 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.26e+003 hr
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