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3-(3,4-Dichlorophenyl)-1-{4-methoxy-3-[2-(4-methyl-1-piperidinyl)ethoxy]phenyl}-1,5-dihydro-2H-pyrrol-2-one
CC1CCN(CC1)CCOC2=C(C=CC(=C2)N3CC=C(C3=O)C4=CC(=C(C=C4)Cl)Cl)OC
InChI=1S/C25H28Cl2N2O3/c1-17-7-10-28(11-8-17)13-14-32-24-16-19(4-6-23(24)31-2)29-12-9-20(25(29)30)18-3-5-21(26)22(27)15-18/h3-6,9,15-17H,7-8,10-14H2,1-2H3
KGKKCFGQNUZEKE-UHFFFAOYSA-N
CSID:9400334, http://www.chemspider.com/Chemical-Structure.9400334.html (accessed 15:01, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.25 (Adapted Stein & Brown method) Melting Pt (deg C): 250.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.99E-013 (Modified Grain method) Subcooled liquid VP: 2.27E-010 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): 0.03285 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14037 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.522E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -12.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4251 Biowin2 (Non-Linear Model) : 0.0569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3101 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9028 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0086 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5690 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): 3.03E-008 Pa (2.27E-010 mm Hg) Log Koa (Koawin est ): 18.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 99.1 Octanol/air (Koa) model: 4.06E+005 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 = 283.2292 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.190 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 2.956E+005 Log Koc: 5.471 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 = 3.353 (BCF = 2256) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 2.69E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.746E+011 hours (1.977E+010 days) Half-Life from Model Lake : 5.177E+012 hours (2.157E+011 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 2.36e-005 0.625 1000 Water 2.43 4.32e+003 1000 Soil 76.9 8.64e+003 1000 Sediment 20.7 3.89e+004 0 Persistence Time: 1.02e+004 hr
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