N-{2-[1-(4-Chlorobenzyl)-1H-benzimidazol-2-yl]ethyl}butanamide
CCCC(=O)NCCc1nc2ccccc2n1Cc3ccc(cc3)Cl
InChI=1S/C20H22ClN3O/c1-2-5-20(25)22-13-12-19-23-17-6-3-4-7-18(17)24(19)14-15-8-10-16(21)11-9-15/h3-4,6-11H,2,5,12-14H2,1H3,(H,22,25)
HYJNNOZJKMBVBE-UHFFFAOYSA-N
CSID:3942051, http://www.chemspider.com/Chemical-Structure.3942051.html (accessed 20:46, Apr 19, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.56 (Adapted Stein & Brown method) Melting Pt (deg C): 247.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-012 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 0.6395 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73407 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.519E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -10.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6605 Biowin2 (Non-Linear Model) : 0.3118 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0771 (months ) Biowin4 (Primary Survey Model) : 3.3059 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1108 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0282 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): 4.51E-008 Pa (3.38E-010 mm Hg) Log Koa (Koawin est ): 15.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 66.6 Octanol/air (Koa) model: 635 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 = 108.0901 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.187 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 : 1.561E+005 Log Koc: 5.193 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 = 2.862 (BCF = 727.9) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 4.03E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.741E+009 hours (1.142E+008 days) Half-Life from Model Lake : 2.99E+010 hours (1.246E+009 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.00659 2.37 1000 Water 7.8 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 10.4 1.3e+004 0 Persistence Time: 2.94e+003 hr
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