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Methyl 4-(4-benzoyl-1-piperazinyl)-3-{[(2-methylphenoxy)acetyl]amino}benzoate
Cc1ccccc1OCC(=O)Nc2cc(ccc2N3CCN(CC3)C(=O)c4ccccc4)C(=O)OC
InChI=1S/C28H29N3O5/c1-20-8-6-7-11-25(20)36-19-26(32)29-23-18-22(28(34)35-2)12-13-24(23)30-14-16-31(17-15-30)27(33)21-9-4-3-5-10-21/h3-13,18H,14-17,19H2,1-2H3,(H,29,32)
ILPHUJXVGGZPQX-UHFFFAOYSA-N
CSID:12808266, http://www.chemspider.com/Chemical-Structure.12808266.html (accessed 10:57, May 11, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.04 (Adapted Stein & Brown method) Melting Pt (deg C): 297.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-016 (Modified Grain method) Subcooled liquid VP: 5.04E-013 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): 0.2942 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.069317 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.003E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -15.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2193 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7878 (months ) Biowin4 (Primary Survey Model) : 3.5096 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2379 Biowin6 (MITI Non-Linear Model): 0.0240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8570 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): 6.72E-011 Pa (5.04E-013 mm Hg) Log Koa (Koawin est ): 19.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46E+004 Octanol/air (Koa) model: 2.4E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.1842 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.244 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.66E+004 Log Koc: 4.668 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.507E-003 L/mol-sec Kb Half-Life at pH 8: 2.582 years Kb Half-Life at pH 7: 25.816 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.425 (BCF = 266.1) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 2.87E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.504E+014 hours (1.877E+013 days) Half-Life from Model Lake : 4.914E+015 hours (2.047E+014 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 5.24e-005 2.49 1000 Water 8.42 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.92 1.3e+004 0 Persistence Time: 2.94e+003 hr
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