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Ethyl 4-{[2-({3-[4-(4-methoxyphenyl)-1-piperazinyl]propyl}amino)-3,4-dioxo-1-cyclobuten-1-yl]amino}-1-piperidinecarboxylate
CCOC(=O)N1CCC(CC1)Nc2c(c(=O)c2=O)NCCCN3CCN(CC3)c4ccc(cc4)OC
InChI=1S/C26H37N5O5/c1-3-36-26(34)31-13-9-19(10-14-31)28-23-22(24(32)25(23)33)27-11-4-12-29-15-17-30(18-16-29)20-5-7-21(35-2)8-6-20/h5-8,19,27-28H,3-4,9-18H2,1-2H3
WNTXFYVVFZIICN-UHFFFAOYSA-N
CSID:2493361, http://www.chemspider.com/Chemical-Structure.2493361.html (accessed 15:42, Jul 6, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.96 (Adapted Stein & Brown method) Melting Pt (deg C): 271.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-014 (Modified Grain method) Subcooled liquid VP: 1.54E-011 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): 76.71 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6393e+005 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 : 2.41E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.571E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -23.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6183 Biowin2 (Non-Linear Model) : 0.0450 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5295 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9082 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3239 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1386 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): 2.05E-009 Pa (1.54E-011 mm Hg) Log Koa (Koawin est ): 25.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+003 Octanol/air (Koa) model: 5.2E+012 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 = 444.6734 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.319 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 5180 Log Koc: 3.714 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.520E-013 L/mol-sec Kb Half-Life at pH 8: 6.240E+010 years Kb Half-Life at pH 7: 6.240E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.086 (BCF = 12.18) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 2.41E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.43E+021 hours (2.263E+020 days) Half-Life from Model Lake : 5.924E+022 hours (2.468E+021 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 8.95e-014 0.575 1000 Water 15.6 4.32e+003 1000 Soil 84.3 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 4.03e+003 hr
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