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Ethyl 6-(4-chloro-2-methylphenoxy)-5-cyano-2-phenylnicotinate
CCOC(=O)c1cc(c(nc1c2ccccc2)Oc3ccc(cc3C)Cl)C#N
InChI=1S/C22H17ClN2O3/c1-3-27-22(26)18-12-16(13-24)21(25-20(18)15-7-5-4-6-8-15)28-19-10-9-17(23)11-14(19)2/h4-12H,3H2,1-2H3
HSSWJSZNZHOIDD-UHFFFAOYSA-N
CSID:2049663, http://www.chemspider.com/Chemical-Structure.2049663.html (accessed 05:30, Jun 1, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.44 (Adapted Stein & Brown method) Melting Pt (deg C): 224.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-011 (Modified Grain method) Subcooled liquid VP: 6.58E-009 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): 0.1328 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28339 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.892E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -9.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0194 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8571 (months ) Biowin4 (Primary Survey Model) : 3.2741 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2920 Biowin6 (MITI Non-Linear Model): 0.0252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3587 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): 8.77E-007 Pa (6.58E-009 mm Hg) Log Koa (Koawin est ): 14.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.42 Octanol/air (Koa) model: 58.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.0971 E-12 cm3/molecule-sec Half-Life = 1.507 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.085 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.388E+005 Log Koc: 5.142 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.035 (BCF = 1083) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 7.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.59E+008 hours (6.623E+006 days) Half-Life from Model Lake : 1.734E+009 hours (7.226E+007 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.0058 36.2 1000 Water 6.74 1.44e+003 1000 Soil 78.5 2.88e+003 1000 Sediment 14.8 1.3e+004 0 Persistence Time: 3.32e+003 hr
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