Ethyl 4-{[(2,4-dimethylphenoxy)acetyl]amino}benzoate
CCOC(=O)c1ccc(cc1)NC(=O)COc2ccc(cc2C)C
InChI=1S/C19H21NO4/c1-4-23-19(22)15-6-8-16(9-7-15)20-18(21)12-24-17-10-5-13(2)11-14(17)3/h5-11H,4,12H2,1-3H3,(H,20,21)
PLLPQWOCJLTZNL-UHFFFAOYSA-N
CSID:628610, http://www.chemspider.com/Chemical-Structure.628610.html (accessed 10:31, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.33 (Adapted Stein & Brown method) Melting Pt (deg C): 206.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.32E-010 (Modified Grain method) Subcooled liquid VP: 6.07E-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): 0.9144 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.448E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -10.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.734 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2173 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3539 (weeks-months) Biowin4 (Primary Survey Model) : 3.7499 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6435 Biowin6 (MITI Non-Linear Model): 0.5158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8211 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): 8.09E-006 Pa (6.07E-008 mm Hg) Log Koa (Koawin est ): 14.734 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.371 Octanol/air (Koa) model: 133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.5353 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.018 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1559 Log Koc: 3.193 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 = 2.876 (BCF = 752.3) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.97E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.377E+008 hours (2.241E+007 days) Half-Life from Model Lake : 5.866E+009 hours (2.444E+008 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.000274 6.04 1000 Water 9.6 900 1000 Soil 80.5 1.8e+003 1000 Sediment 9.9 8.1e+003 0 Persistence Time: 2.04e+003 hr
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