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Ethyl {4-[3-(aminomethyl)-4-hydroxybenzoyl]-2,3-dichlorophenoxy}acetate
CCOC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c2ccc(c(c2)CN)O
InChI=1S/C18H17Cl2NO5/c1-2-25-15(23)9-26-14-6-4-12(16(19)17(14)20)18(24)10-3-5-13(22)11(7-10)8-21/h3-7,22H,2,8-9,21H2,1H3
KWDSYQYCWWCCAV-UHFFFAOYSA-N
CSID:117233, http://www.chemspider.com/Chemical-Structure.117233.html (accessed 15:25, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.15 (Adapted Stein & Brown method) Melting Pt (deg C): 214.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-011 (Modified Grain method) Subcooled liquid VP: 2.74E-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): 250.8 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 881.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.495E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -15.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7757 Biowin2 (Non-Linear Model) : 0.7713 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0463 (months ) Biowin4 (Primary Survey Model) : 3.3093 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3786 Biowin6 (MITI Non-Linear Model): 0.0374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2646 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): 3.65E-007 Pa (2.74E-009 mm Hg) Log Koa (Koawin est ): 18.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.21 Octanol/air (Koa) model: 4.97E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.2938 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7656 Log Koc: 3.884 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.205E+000 L/mol-sec Kb Half-Life at pH 8: 1.908 days Kb Half-Life at pH 7: 19.076 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.881 (BCF = 7.612) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 1.67E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.996E+013 hours (2.915E+012 days) Half-Life from Model Lake : 7.632E+014 hours (3.18E+013 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 3.81e-008 3.46 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.355 1.3e+004 0 Persistence Time: 2.73e+003 hr
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