Try beta.chemspider
Methyl 4-{3-[4-(4-methoxyphenyl)-1-piperazinyl]-2,5-dioxo-1-pyrrolidinyl}benzoate
COc1ccc(cc1)N2CCN(CC2)C3CC(=O)N(C3=O)c4ccc(cc4)C(=O)OC
InChI=1S/C23H25N3O5/c1-30-19-9-7-17(8-10-19)24-11-13-25(14-12-24)20-15-21(27)26(22(20)28)18-5-3-16(4-6-18)23(29)31-2/h3-10,20H,11-15H2,1-2H3
JFMQMZPASRNGLJ-UHFFFAOYSA-N
CSID:2973580, http://www.chemspider.com/Chemical-Structure.2973580.html (accessed 05:11, Jun 1, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.48 (Adapted Stein & Brown method) Melting Pt (deg C): 269.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-014 (Modified Grain method) Subcooled liquid VP: 2.02E-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): 161.9 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 216.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.435E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -13.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4415 Biowin2 (Non-Linear Model) : 0.2455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8358 (months ) Biowin4 (Primary Survey Model) : 2.9668 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0007 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4470 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): 2.69E-009 Pa (2.02E-011 mm Hg) Log Koa (Koawin est ): 15.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+003 Octanol/air (Koa) model: 374 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 = 276.0665 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.896 Min 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 : 4294 Log Koc: 3.633 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.405E-001 L/mol-sec Kb Half-Life at pH 8: 57.080 days Kb Half-Life at pH 7: 1.563 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.319 (BCF = 2.086) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 3.35E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.597E+012 hours (1.499E+011 days) Half-Life from Model Lake : 3.923E+013 hours (1.635E+012 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.000269 0.93 1000 Water 38.3 1.44e+003 1000 Soil 61.6 2.88e+003 1000 Sediment 0.0902 1.3e+004 0 Persistence Time: 1.39e+003 hr
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