Ethyl 2-amino-4-(4-chlorophenyl)-5-cyano-6-oxo-1-[(6-oxo-1-cyclohexen-1-yl)amino]-1,6-dihydro-3-pyridinecarboxylate
CCOC(=O)c1c(c(c(=O)n(c1N)NC2=CCCCC2=O)C#N)c3ccc(cc3)Cl
InChI=1S/C21H19ClN4O4/c1-2-30-21(29)18-17(12-7-9-13(22)10-8-12)14(11-23)20(28)26(19(18)24)25-15-5-3-4-6-16(15)27/h5,7-10,25H,2-4,6,24H2,1H3
VJVSXWIAVPKNIM-UHFFFAOYSA-N
CSID:1217334, http://www.chemspider.com/Chemical-Structure.1217334.html (accessed 00:54, Apr 20, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.36 (Adapted Stein & Brown method) Melting Pt (deg C): 271.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-014 (Modified Grain method) Subcooled liquid VP: 1.6E-011 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): 35.31 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Hydrazines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.979E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -18.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.999 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0037 Biowin2 (Non-Linear Model) : 0.9868 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1091 (months ) Biowin4 (Primary Survey Model) : 3.2514 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2101 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4778 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): 2.13E-009 Pa (1.6E-011 mm Hg) Log Koa (Koawin est ): 19.999 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E+003 Octanol/air (Koa) model: 2.45E+007 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 = 157.8377 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.813 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.623500 E-17 cm3/molecule-sec Half-Life = 0.706 Days (at 7E11 mol/cm3) Half-Life = 16.941 Hrs 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 : 3904 Log Koc: 3.592 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.658 (BCF = 4.547) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 1.41E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.579E+016 hours (3.575E+015 days) Half-Life from Model Lake : 9.359E+017 hours (3.9E+016 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 1.21e-008 1.48 1000 Water 28.6 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.68e+003 hr
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