N-[3-Chloro-2-(4-ethyl-1-piperazinyl)phenyl]-2-phenoxyacetamide
CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)COc3ccccc3
InChI=1S/C20H24ClN3O2/c1-2-23-11-13-24(14-12-23)20-17(21)9-6-10-18(20)22-19(25)15-26-16-7-4-3-5-8-16/h3-10H,2,11-15H2,1H3,(H,22,25)
JYLLNENNVFLTDQ-UHFFFAOYSA-N
CSID:878618, http://www.chemspider.com/Chemical-Structure.878618.html (accessed 10:48, Mar 29, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.12 (Adapted Stein & Brown method) Melting Pt (deg C): 224.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.31E-011 (Modified Grain method) Subcooled liquid VP: 5.96E-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): 2.914 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.692 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.58E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.276E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -13.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4468 Biowin2 (Non-Linear Model) : 0.1168 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5664 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8544 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0021 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1587 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): 7.95E-007 Pa (5.96E-009 mm Hg) Log Koa (Koawin est ): 17.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.78 Octanol/air (Koa) model: 3.76E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.7508 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.774 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.217E+004 Log Koc: 4.507 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 = 2.169 (BCF = 147.7) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 8.58E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.319E+012 hours (5.498E+010 days) Half-Life from Model Lake : 1.439E+013 hours (5.998E+011 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 3.3e-007 1.55 1000 Water 4.38 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.904 3.89e+004 0 Persistence Time: 7.87e+003 hr
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