Try beta.chemspider
2-{[3-Cyano-4-(4-hydroxy-3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-(4-fluorophenyl)acetamide
COc1cc(ccc1O)C2CC(=O)NC(=C2C#N)SCC(=O)Nc3ccc(cc3)F
InChI=1S/C21H18FN3O4S/c1-29-18-8-12(2-7-17(18)26)15-9-19(27)25-21(16(15)10-23)30-11-20(28)24-14-5-3-13(22)4-6-14/h2-8,15,26H,9,11H2,1H3,(H,24,28)(H,25,27)
BQAKUIHMSZVWPH-UHFFFAOYSA-N
CSID:3022961, http://www.chemspider.com/Chemical-Structure.3022961.html (accessed 16:33, May 21, 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) = 0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 704.23 (Adapted Stein & Brown method) Melting Pt (deg C): 308.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-018 (Modified Grain method) Subcooled liquid VP: 5.89E-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): 180 log Kow used: 0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13591 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.52E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.240E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.93 (KowWin est) Log Kaw used: -17.458 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7637 Biowin2 (Non-Linear Model) : 0.5418 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5802 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6384 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1595 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9639 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): 7.85E-013 Pa (5.89E-015 mm Hg) Log Koa (Koawin est ): 18.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.82E+006 Octanol/air (Koa) model: 6E+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 = 71.9342 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.784 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! 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 : 1.503E+004 Log Koc: 4.177 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 = 0.500 (BCF = 3.162) log Kow used: 0.93 (estimated) Volatilization from Water: Henry LC: 8.52E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.421E+016 hours (5.92E+014 days) Half-Life from Model Lake : 1.55E+017 hours (6.458E+015 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00025 3.54 1000 Water 48.1 4.32e+003 1000 Soil 51.8 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.67e+003 hr
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