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4-(1-Allyl-1H-benzimidazol-2-yl)-1-(2-chlorophenyl)-2-pyrrolidinone
C=CCn1c2ccccc2nc1C3CC(=O)N(C3)c4ccccc4Cl
InChI=1S/C20H18ClN3O/c1-2-11-23-18-10-6-4-8-16(18)22-20(23)14-12-19(25)24(13-14)17-9-5-3-7-15(17)21/h2-10,14H,1,11-13H2
VNXSQHPPYNBEQH-UHFFFAOYSA-N
CSID:2411750, http://www.chemspider.com/Chemical-Structure.2411750.html (accessed 01:45, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.10 (Adapted Stein & Brown method) Melting Pt (deg C): 237.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.18E-012 (Modified Grain method) Subcooled liquid VP: 1.21E-009 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): 1.507 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3277 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.898E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -9.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6624 Biowin2 (Non-Linear Model) : 0.3242 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0860 (months ) Biowin4 (Primary Survey Model) : 3.3117 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0384 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4135 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): 1.61E-007 Pa (1.21E-009 mm Hg) Log Koa (Koawin est ): 13.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.6 Octanol/air (Koa) model: 11.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.7899 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.020 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.663E+004 Log Koc: 4.425 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 = 2.549 (BCF = 353.6) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 8.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.301E+008 hours (5.422E+006 days) Half-Life from Model Lake : 1.419E+009 hours (5.915E+007 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.0224 1.87 1000 Water 10.3 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 5.23 1.3e+004 0 Persistence Time: 2.25e+003 hr
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