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Ethyl 5-cyano-6-phenoxy-2-phenylnicotinate
CCOC(=O)c1cc(c(nc1c2ccccc2)Oc3ccccc3)C#N
InChI=1S/C21H16N2O3/c1-2-25-21(24)18-13-16(14-22)20(26-17-11-7-4-8-12-17)23-19(18)15-9-5-3-6-10-15/h3-13H,2H2,1H3
VTKBDLHBAOQTAO-UHFFFAOYSA-N
CSID:2049653, http://www.chemspider.com/Chemical-Structure.2049653.html (accessed 05:24, Apr 30, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.14 (Adapted Stein & Brown method) Melting Pt (deg C): 209.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-010 (Modified Grain method) Subcooled liquid VP: 3.86E-008 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): 2.733 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0968 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.92E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.980E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -9.438 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2983 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2677 (weeks-months) Biowin4 (Primary Survey Model) : 3.5828 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4050 Biowin6 (MITI Non-Linear Model): 0.1088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1601 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): 5.15E-006 Pa (3.86E-008 mm Hg) Log Koa (Koawin est ): 13.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.583 Octanol/air (Koa) model: 3.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8926 E-12 cm3/molecule-sec Half-Life = 1.355 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.262 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.183E+004 Log Koc: 4.715 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 = 2.117 (BCF = 130.9) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 8.92E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.218E+008 hours (5.075E+006 days) Half-Life from Model Lake : 1.329E+009 hours (5.537E+007 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.00214 32.5 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.21 8.1e+003 0 Persistence Time: 1.85e+003 hr
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