4-[(Dichloroacetyl)(methyl)amino]phenyl 2-furoate
CN(c1ccc(cc1)OC(=O)c2ccco2)C(=O)C(Cl)Cl
InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3
BDYYDXJSHYEDGB-UHFFFAOYSA-N
CSID:18400, http://www.chemspider.com/Chemical-Structure.18400.html (accessed 15:24, 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) = 2.17 Log Kow (Exper. database match) = 2.24 Exper. Ref: Dutta,H et al. (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.30 (Adapted Stein & Brown method) Melting Pt (deg C): 159.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-007 (Modified Grain method) Subcooled liquid VP: 2.51E-006 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): 102.4 log Kow used: 2.24 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1436.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.385E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (exp database) Log Kaw used: -8.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7529 Biowin2 (Non-Linear Model) : 0.8044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2136 (months ) Biowin4 (Primary Survey Model) : 3.6075 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2157 Biowin6 (MITI Non-Linear Model): 0.0158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5027 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): 0.000335 Pa (2.51E-006 mm Hg) Log Koa (Koawin est ): 11.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00896 Octanol/air (Koa) model: 0.028 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.245 Mackay model : 0.418 Octanol/air (Koa) model: 0.691 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.8072 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.742 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.331 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 816.4 Log Koc: 2.912 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.260E+000 L/mol-sec Kb Half-Life at pH 8: 3.550 days Kb Half-Life at pH 7: 35.496 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.025 (BCF = 10.59) log Kow used: 2.24 (expkow database) Volatilization from Water: Henry LC: 3.73E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.843E+007 hours (1.185E+006 days) Half-Life from Model Lake : 3.102E+008 hours (1.292E+007 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.000334 5.48 1000 Water 18.5 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 2.13e+003 hr
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