N-(Benzoyloxy)-3-chloro-N-ethyl-2,6-dimethoxybenzamide
CCN(C(=O)c1c(ccc(c1OC)Cl)OC)OC(=O)c2ccccc2
InChI=1S/C18H18ClNO5/c1-4-20(25-18(22)12-8-6-5-7-9-12)17(21)15-14(23-2)11-10-13(19)16(15)24-3/h5-11H,4H2,1-3H3
HOERQTQCTISLFR-UHFFFAOYSA-N
CSID:31725, http://www.chemspider.com/Chemical-Structure.31725.html (accessed 18:55, Mar 28, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.96 (Adapted Stein & Brown method) Melting Pt (deg C): 194.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-009 (Modified Grain method) Subcooled liquid VP: 2.08E-007 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): 5.755 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1945 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.870E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -10.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7838 Biowin2 (Non-Linear Model) : 0.8931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0944 (months ) Biowin4 (Primary Survey Model) : 3.3167 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1346 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1273 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): 2.77E-005 Pa (2.08E-007 mm Hg) Log Koa (Koawin est ): 14.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.108 Octanol/air (Koa) model: 39.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.796 Mackay model : 0.896 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.5552 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.500 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1615 Log Koc: 3.208 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.246E+003 L/mol-sec Kb Half-Life at pH 8: 2.720 minutes Kb Half-Life at pH 7: 27.205 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.958 (BCF = 90.85) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 4.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.585E+009 hours (1.077E+008 days) Half-Life from Model Lake : 2.82E+010 hours (1.175E+009 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 1.36e-005 3 1000 Water 9.3 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.705 1.3e+004 0 Persistence Time: 2.82e+003 hr
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