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5-Methoxy-2-methyl-1H-benzimidazole
Cc1[nH]c2cc(ccc2n1)OC
InChI=1S/C9H10N2O/c1-6-10-8-4-3-7(12-2)5-9(8)11-6/h3-5H,1-2H3,(H,10,11)
KNQUHMCADKEUNP-UHFFFAOYSA-N
CSID:2749541, http://www.chemspider.com/Chemical-Structure.2749541.html (accessed 10:34, May 11, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.91 (Adapted Stein & Brown method) Melting Pt (deg C): 124.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-006 (Modified Grain method) Subcooled liquid VP: 4.68E-005 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): 1716 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 794.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.907E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -6.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.870 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8569 Biowin2 (Non-Linear Model) : 0.9716 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7078 (weeks-months) Biowin4 (Primary Survey Model) : 3.6223 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4914 Biowin6 (MITI Non-Linear Model): 0.4633 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2765 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): 0.00624 Pa (4.68E-005 mm Hg) Log Koa (Koawin est ): 7.870 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000481 Octanol/air (Koa) model: 1.82E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0171 Mackay model : 0.037 Octanol/air (Koa) model: 0.00145 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.8783 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0271 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.5 Log Koc: 2.095 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 = 0.734 (BCF = 5.424) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 2.39E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.12E+004 hours (1300 days) Half-Life from Model Lake : 3.405E+005 hours (1.419E+004 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 0.0606 1.28 1000 Water 31.6 900 1000 Soil 68.2 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 865 hr
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