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1-{4-[4-(1,3-Benzodioxol-5-ylcarbonyl)-1-piperazinyl]phenyl}ethanone
CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4c(c3)OCO4
InChI=1S/C20H20N2O4/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)20(24)16-4-7-18-19(12-16)26-13-25-18/h2-7,12H,8-11,13H2,1H3
DMJGPASMZSNEAZ-UHFFFAOYSA-N
CSID:1046112, http://www.chemspider.com/Chemical-Structure.1046112.html (accessed 05:30, May 7, 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) = 0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.28 (Adapted Stein & Brown method) Melting Pt (deg C): 209.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-010 (Modified Grain method) Subcooled liquid VP: 4.06E-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): 1228 log Kow used: 0.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0242e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.688E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.81 (KowWin est) Log Kaw used: -13.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1032 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0716 (months ) Biowin4 (Primary Survey Model) : 3.2150 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0233 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9950 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): 5.41E-006 Pa (4.06E-008 mm Hg) Log Koa (Koawin est ): 14.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.554 Octanol/air (Koa) model: 95.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 364.0352 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.155 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.87 Log Koc: 1.252 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 = 0.500 (BCF = 3.162) log Kow used: 0.81 (estimated) Volatilization from Water: Henry LC: 4.04E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.72E+012 hours (1.134E+011 days) Half-Life from Model Lake : 2.968E+013 hours (1.237E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.38e-007 0.622 1000 Water 45.2 1.44e+003 1000 Soil 54.7 2.88e+003 1000 Sediment 0.0936 1.3e+004 0 Persistence Time: 1.25e+003 hr
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