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N-Butyl-N-methyl-2-{2-[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]-1H-benzimidazol-1-yl}acetamide
CCCCN(C)C(=O)Cn1c2ccccc2nc1C3CC(=O)N(C3)c4ccc(cc4)C
InChI=1S/C25H30N4O2/c1-4-5-14-27(3)24(31)17-29-22-9-7-6-8-21(22)26-25(29)19-15-23(30)28(16-19)20-12-10-18(2)11-13-20/h6-13,19H,4-5,14-17H2,1-3H3
VRHIWZXYLGPCRA-UHFFFAOYSA-N
CSID:11080347, http://www.chemspider.com/Chemical-Structure.11080347.html (accessed 20:12, Jun 5, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.01 (Adapted Stein & Brown method) Melting Pt (deg C): 282.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.43E-015 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 0.8139 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.749 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.674E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -11.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.023 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1864 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3145 (weeks-months) Biowin4 (Primary Survey Model) : 3.7868 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0556 Biowin6 (MITI Non-Linear Model): 0.0176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1292 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): 5.07E-010 Pa (3.8E-012 mm Hg) Log Koa (Koawin est ): 16.023 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.92E+003 Octanol/air (Koa) model: 2.59E+003 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 = 133.9850 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.958 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 : 7.048E+004 Log Koc: 4.848 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 = 2.420 (BCF = 262.9) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 2.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.607E+010 hours (1.92E+009 days) Half-Life from Model Lake : 5.026E+011 hours (2.094E+010 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.0397 1.92 1000 Water 13.8 900 1000 Soil 82.4 1.8e+003 1000 Sediment 3.67 8.1e+003 0 Persistence Time: 1.4e+003 hr
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