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Methyl 4-(4-ethyl-1-piperazinyl)-3-[(3,4,5-triethoxybenzoyl)amino]benzoate
CCN1CCN(CC1)c2ccc(cc2NC(=O)c3cc(c(c(c3)OCC)OCC)OCC)C(=O)OC
InChI=1S/C27H37N3O6/c1-6-29-12-14-30(15-13-29)22-11-10-19(27(32)33-5)16-21(22)28-26(31)20-17-23(34-7-2)25(36-9-4)24(18-20)35-8-3/h10-11,16-18H,6-9,12-15H2,1-5H3,(H,28,31)
FTXCQMXIYFYTCU-UHFFFAOYSA-N
CSID:17519424, http://www.chemspider.com/Chemical-Structure.17519424.html (accessed 19:18, Jul 27, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.91 (Adapted Stein & Brown method) Melting Pt (deg C): 277.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-014 (Modified Grain method) Subcooled liquid VP: 7.03E-012 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): 0.1101 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.053239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.866E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -18.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8792 Biowin2 (Non-Linear Model) : 0.9932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4971 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2167 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4319 Biowin6 (MITI Non-Linear Model): 0.0514 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4267 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): 9.37E-010 Pa (7.03E-012 mm Hg) Log Koa (Koawin est ): 22.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.2E+003 Octanol/air (Koa) model: 7.57E+009 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 = 247.4272 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.519 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 : 5.094E+004 Log Koc: 4.707 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.929E-003 L/mol-sec Kb Half-Life at pH 8: 2.460 years Kb Half-Life at pH 7: 24.598 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.741 (BCF = 550.2) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 2.34E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.593E+016 hours (2.33E+015 days) Half-Life from Model Lake : 6.101E+017 hours (2.542E+016 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 9.31e-009 1.04 1000 Water 3.61 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 5.1 3.89e+004 0 Persistence Time: 8.55e+003 hr
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