5-Methyl-1H-benzimidazole
Cc1ccc2c(c1)nc[nH]2
InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
RWXZXCZBMQPOBF-UHFFFAOYSA-N
CSID:11484, http://www.chemspider.com/Chemical-Structure.11484.html (accessed 14:39, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.25 (Adapted Stein & Brown method) Melting Pt (deg C): 106.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-005 (Modified Grain method) MP (exp database): 114-117 deg C BP (exp database): 169-172 @ 1 mm Hg deg C Subcooled liquid VP: 0.000171 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): 2711 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1376.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.05E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.450E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -4.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7393 Biowin2 (Non-Linear Model) : 0.8467 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8323 (weeks ) Biowin4 (Primary Survey Model) : 3.5885 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3933 Biowin6 (MITI Non-Linear Model): 0.3771 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0826 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): 0.0228 Pa (0.000171 mm Hg) Log Koa (Koawin est ): 6.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000132 Octanol/air (Koa) model: 8.93E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00473 Mackay model : 0.0104 Octanol/air (Koa) model: 7.15E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.1175 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.364 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 174.9 Log Koc: 2.243 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 = 0.672 (BCF = 4.7) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 4.05E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1663 hours (69.3 days) Half-Life from Model Lake : 1.824E+004 hours (760 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.316 2.73 1000 Water 34.5 360 1000 Soil 65.1 720 1000 Sediment 0.0987 3.24e+003 0 Persistence Time: 405 hr
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