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Ethyl 6-[(3-chlorobenzyl)amino]-5-cyano-2-phenylnicotinate
CCOC(=O)c1cc(c(nc1c2ccccc2)NCc3cccc(c3)Cl)C#N
InChI=1S/C22H18ClN3O2/c1-2-28-22(27)19-12-17(13-24)21(25-14-15-7-6-10-18(23)11-15)26-20(19)16-8-4-3-5-9-16/h3-12H,2,14H2,1H3,(H,25,26)
QPDXTAARQZQRRF-UHFFFAOYSA-N
CSID:1229953, http://www.chemspider.com/Chemical-Structure.1229953.html (accessed 11:57, May 4, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.08 (Adapted Stein & Brown method) Melting Pt (deg C): 228.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-011 (Modified Grain method) Subcooled liquid VP: 3.73E-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): 0.02473 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31154 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.066E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -13.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5995 Biowin2 (Non-Linear Model) : 0.9173 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8573 (months ) Biowin4 (Primary Survey Model) : 3.1586 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1470 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1719 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): 4.97E-007 Pa (3.73E-009 mm Hg) Log Koa (Koawin est ): 18.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03 Octanol/air (Koa) model: 1.48E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.2648 E-12 cm3/molecule-sec Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.891 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.546E+004 Log Koc: 4.932 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 = 3.698 (BCF = 4993) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 2.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.572E+011 hours (2.322E+010 days) Half-Life from Model Lake : 6.079E+012 hours (2.533E+011 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 2.18e-006 15.8 1000 Water 3.25 1.44e+003 1000 Soil 56 2.88e+003 1000 Sediment 40.8 1.3e+004 0 Persistence Time: 4.7e+003 hr
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