Try beta.chemspider
2-{[3-Cyano-4-(4-isopropylphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-(4-ethoxyphenyl)acetamide
CCOc1ccc(cc1)NC(=O)CSC2=C(C(CC(=O)N2)c3ccc(cc3)C(C)C)C#N
InChI=1S/C25H27N3O3S/c1-4-31-20-11-9-19(10-12-20)27-24(30)15-32-25-22(14-26)21(13-23(29)28-25)18-7-5-17(6-8-18)16(2)3/h5-12,16,21H,4,13,15H2,1-3H3,(H,27,30)(H,28,29)
KURXMEVVMJABOR-UHFFFAOYSA-N
CSID:2777949, http://www.chemspider.com/Chemical-Structure.2777949.html (accessed 12:56, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.49 (Adapted Stein & Brown method) Melting Pt (deg C): 311.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.02E-017 (Modified Grain method) Subcooled liquid VP: 8.21E-014 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): 0.9902 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0881 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 : 1.81E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.999E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -13.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5021 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8071 (months ) Biowin4 (Primary Survey Model) : 3.4848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0608 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3546 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): 1.09E-011 Pa (8.21E-014 mm Hg) Log Koa (Koawin est ): 16.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.74E+005 Octanol/air (Koa) model: 8.53E+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 = 56.9154 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.255 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 : 5.112E+004 Log Koc: 4.709 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 = 1.928 (BCF = 84.81) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 1.81E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.859E+011 hours (2.858E+010 days) Half-Life from Model Lake : 7.482E+012 hours (3.118E+011 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 0.0681 4.47 1000 Water 12.2 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.839 1.3e+004 0 Persistence Time: 1.99e+003 hr
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