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2-(1H-Benzimidazol-1-yl)-N-mesitylacetamide
Cc1cc(c(c(c1)C)NC(=O)Cn2cnc3c2cccc3)C
InChI=1S/C18H19N3O/c1-12-8-13(2)18(14(3)9-12)20-17(22)10-21-11-19-15-6-4-5-7-16(15)21/h4-9,11H,10H2,1-3H3,(H,20,22)
DMMSDINROWABJK-UHFFFAOYSA-N
CSID:622316, http://www.chemspider.com/Chemical-Structure.622316.html (accessed 23:21, Apr 25, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.65 (Adapted Stein & Brown method) Melting Pt (deg C): 227.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-011 (Modified Grain method) Subcooled liquid VP: 4.06E-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): 25.46 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1321 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.094E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -10.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9820 Biowin2 (Non-Linear Model) : 0.9632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2721 (weeks-months) Biowin4 (Primary Survey Model) : 3.4243 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1973 Biowin6 (MITI Non-Linear Model): 0.0539 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4891 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): 5.41E-007 Pa (4.06E-009 mm Hg) Log Koa (Koawin est ): 13.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.54 Octanol/air (Koa) model: 10.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.2561 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.323 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4736 Log Koc: 3.675 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 = 1.754 (BCF = 56.76) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 8.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.138E+009 hours (4.743E+007 days) Half-Life from Model Lake : 1.242E+010 hours (5.174E+008 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.00216 4.65 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.431 8.1e+003 0 Persistence Time: 1.79e+003 hr
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