2-(2-Bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)-1-piperazinyl]ethanone
Cc1ccc(c(c1)Br)OCC(=O)N2CCN(CC2)c3ccccc3OC
InChI=1S/C20H23BrN2O3/c1-15-7-8-18(16(21)13-15)26-14-20(24)23-11-9-22(10-12-23)17-5-3-4-6-19(17)25-2/h3-8,13H,9-12,14H2,1-2H3
CVJFAFVHCJXOOR-UHFFFAOYSA-N
CSID:1146557, http://www.chemspider.com/Chemical-Structure.1146557.html (accessed 16:07, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.03 (Adapted Stein & Brown method) Melting Pt (deg C): 210.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-010 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 0.9062 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.946 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.405E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -11.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7610 Biowin2 (Non-Linear Model) : 0.7147 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6364 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0924 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2914 Biowin6 (MITI Non-Linear Model): 0.0551 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0240 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): 4.89E-006 Pa (3.67E-008 mm Hg) Log Koa (Koawin est ): 15.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.613 Octanol/air (Koa) model: 2.01E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.3535 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.692 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8730 Log Koc: 3.941 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 = 2.373 (BCF = 236.3) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.92E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.106E+010 hours (1.711E+009 days) Half-Life from Model Lake : 4.479E+011 hours (1.866E+010 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 1.7e-006 1.39 1000 Water 4.06 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.7 3.89e+004 0 Persistence Time: 8.11e+003 hr
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