Try beta.chemspider
- 1 of 1 defined stereocentres
2-{[(4S)-3-Cyano-4-(4-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-phenylacetamide
CCOc1ccc(cc1)[C@@H]2CC(=O)NC(=C2C#N)SCC(=O)Nc3ccccc3
InChI=1S/C22H21N3O3S/c1-2-28-17-10-8-15(9-11-17)18-12-20(26)25-22(19(18)13-23)29-14-21(27)24-16-6-4-3-5-7-16/h3-11,18H,2,12,14H2,1H3,(H,24,27)(H,25,26)/t18-/m0/s1
SOCFPGVLUXHZJQ-SFHVURJKSA-N
CSID:895675, http://www.chemspider.com/Chemical-Structure.895675.html (accessed 06:38, Jun 5, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.68 (Adapted Stein & Brown method) Melting Pt (deg C): 298.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-016 (Modified Grain method) Subcooled liquid VP: 4.56E-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): 31.83 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 152.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.32E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.856E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -13.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5955 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9969 (months ) Biowin4 (Primary Survey Model) : 3.6190 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2032 Biowin6 (MITI Non-Linear Model): 0.0307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9913 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): 6.08E-011 Pa (4.56E-013 mm Hg) Log Koa (Koawin est ): 15.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.93E+004 Octanol/air (Koa) model: 587 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 = 76.1188 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.686 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 Days (at 7E11 mol/cm3) 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 : 1.035E+004 Log Koc: 4.015 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 = 0.807 (BCF = 6.417) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 9.32E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.268E+012 hours (5.284E+010 days) Half-Life from Model Lake : 1.383E+013 hours (5.764E+011 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.0238 3.35 1000 Water 25.1 1.44e+003 1000 Soil 74.7 2.88e+003 1000 Sediment 0.0948 1.3e+004 0 Persistence Time: 1.66e+003 hr
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