N-{2-[(4-Ethoxyphenyl)carbamoyl]phenyl}isonicotinamide
CCOc1ccc(cc1)NC(=O)c2ccccc2NC(=O)c3ccncc3
InChI=1S/C21H19N3O3/c1-2-27-17-9-7-16(8-10-17)23-21(26)18-5-3-4-6-19(18)24-20(25)15-11-13-22-14-12-15/h3-14H,2H2,1H3,(H,23,26)(H,24,25)
MVVZUWYLWHNWDC-UHFFFAOYSA-N
CSID:4111978, http://www.chemspider.com/Chemical-Structure.4111978.html (accessed 22:46, Apr 19, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.17 (Adapted Stein & Brown method) Melting Pt (deg C): 264.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.92E-014 (Modified Grain method) Subcooled liquid VP: 3.76E-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): 3.588 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2132 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.182E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -14.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9731 Biowin2 (Non-Linear Model) : 0.9796 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0198 (months ) Biowin4 (Primary Survey Model) : 3.7956 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2004 Biowin6 (MITI Non-Linear Model): 0.0328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6793 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): 5.01E-009 Pa (3.76E-011 mm Hg) Log Koa (Koawin est ): 18.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 598 Octanol/air (Koa) model: 6.82E+005 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 = 29.0786 E-12 cm3/molecule-sec Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.414 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6390 Log Koc: 3.805 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 = 2.156 (BCF = 143.4) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 4.51E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.468E+013 hours (1.028E+012 days) Half-Life from Model Lake : 2.692E+014 hours (1.122E+013 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 9.25e-006 8.83 1000 Water 8.87 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.3 1.3e+004 0 Persistence Time: 2.87e+003 hr
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