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[4-(3,5-Dimethoxybenzoyl)-1-piperazinyl](2-methoxyphenyl)methanone
COc1ccccc1C(=O)N2CCN(CC2)C(=O)c3cc(cc(c3)OC)OC
InChI=1S/C21H24N2O5/c1-26-16-12-15(13-17(14-16)27-2)20(24)22-8-10-23(11-9-22)21(25)18-6-4-5-7-19(18)28-3/h4-7,12-14H,8-11H2,1-3H3
PSAIYBQGWPCVCW-UHFFFAOYSA-N
CSID:974469, http://www.chemspider.com/Chemical-Structure.974469.html (accessed 12:43, May 12, 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) = 1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.08 (Adapted Stein & Brown method) Melting Pt (deg C): 226.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-011 (Modified Grain method) Subcooled liquid VP: 5.01E-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): 329.8 log Kow used: 1.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.876 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.338E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.25 (KowWin est) Log Kaw used: -13.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3806 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0668 (months ) Biowin4 (Primary Survey Model) : 3.9353 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5451 Biowin6 (MITI Non-Linear Model): 0.2714 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1524 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): 6.68E-007 Pa (5.01E-009 mm Hg) Log Koa (Koawin est ): 15.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.49 Octanol/air (Koa) model: 360 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.8955 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.751 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4507 Log Koc: 3.654 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 = 0.259 (BCF = 1.816) log Kow used: 1.25 (estimated) Volatilization from Water: Henry LC: 2.97E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.865E+012 hours (1.61E+011 days) Half-Life from Model Lake : 4.217E+013 hours (1.757E+012 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 7.88e-007 1.5 1000 Water 39.5 1.44e+003 1000 Soil 60.4 2.88e+003 1000 Sediment 0.0907 1.3e+004 0 Persistence Time: 1.37e+003 hr
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