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2-{[3-Cyano-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-2-quinolinyl]sulfanyl}-N-cyclohexylacetamide
COc1cc(ccc1O)C2C(=C(NC3=C2C(=O)CCC3)SCC(=O)NC4CCCCC4)C#N
InChI=1S/C25H29N3O4S/c1-32-21-12-15(10-11-19(21)29)23-17(13-26)25(28-18-8-5-9-20(30)24(18)23)33-14-22(31)27-16-6-3-2-4-7-16/h10-12,16,23,28-29H,2-9,14H2,1H3,(H,27,31)
IXSRNCUMZJRXET-UHFFFAOYSA-N
CSID:2215490, http://www.chemspider.com/Chemical-Structure.2215490.html (accessed 04:44, May 12, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.75 (Adapted Stein & Brown method) Melting Pt (deg C): 310.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-018 (Modified Grain method) Subcooled liquid VP: 4.35E-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): 8.167 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12387 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.079E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -20.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5051 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9546 (months ) Biowin4 (Primary Survey Model) : 3.3827 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1648 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0296 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): 5.8E-013 Pa (4.35E-015 mm Hg) Log Koa (Koawin est ): 22.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.17E+006 Octanol/air (Koa) model: 5.38E+009 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 = 209.2452 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 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 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 : 2.662E+004 Log Koc: 4.425 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 = 0.999 (BCF = 9.986) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 1.81E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.995E+018 hours (2.914E+017 days) Half-Life from Model Lake : 7.631E+019 hours (3.179E+018 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 5.8e-007 0.921 1000 Water 19 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 0.0995 1.3e+004 0 Persistence Time: 2.1e+003 hr
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