N-[2-(1H-Benzimidazol-2-yl)ethyl]-4-methoxybenzamide
COc1ccc(cc1)C(=O)NCCc2[nH]c3ccccc3n2
InChI=1S/C17H17N3O2/c1-22-13-8-6-12(7-9-13)17(21)18-11-10-16-19-14-4-2-3-5-15(14)20-16/h2-9H,10-11H2,1H3,(H,18,21)(H,19,20)
AXOBGBWRHXHIMP-UHFFFAOYSA-N
CSID:2066852, http://www.chemspider.com/Chemical-Structure.2066852.html (accessed 01:12, Mar 29, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.51 (Adapted Stein & Brown method) Melting Pt (deg C): 246.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-012 (Modified Grain method) Subcooled liquid VP: 3.82E-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): 61.48 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.853 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.544E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -13.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0037 Biowin2 (Non-Linear Model) : 0.9870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3593 (weeks-months) Biowin4 (Primary Survey Model) : 3.6356 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2152 Biowin6 (MITI Non-Linear Model): 0.0754 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4926 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): 5.09E-008 Pa (3.82E-010 mm Hg) Log Koa (Koawin est ): 15.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 58.9 Octanol/air (Koa) model: 1.53E+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 = 121.2460 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.059 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 : 2579 Log Koc: 3.412 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 = 1.399 (BCF = 25.04) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 2.1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.791E+011 hours (1.996E+010 days) Half-Life from Model Lake : 5.227E+012 hours (2.178E+011 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 6.4e-005 2.12 1000 Water 14.2 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.182 8.1e+003 0 Persistence Time: 1.72e+003 hr
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