6-Methyl-2-[(4-nitrobenzyl)sulfanyl]-1H-benzimidazole
Cc1ccc2c(c1)[nH]c(n2)SCc3ccc(cc3)[N+](=O)[O-]
InChI=1S/C15H13N3O2S/c1-10-2-7-13-14(8-10)17-15(16-13)21-9-11-3-5-12(6-4-11)18(19)20/h2-8H,9H2,1H3,(H,16,17)
RUAWVULWPTYWLK-UHFFFAOYSA-N
CSID:431717, http://www.chemspider.com/Chemical-Structure.431717.html (accessed 09:34, Mar 28, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.95 (Adapted Stein & Brown method) Melting Pt (deg C): 226.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-011 (Modified Grain method) Subcooled liquid VP: 4.76E-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): 0.7996 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.611E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -9.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.263 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3547 Biowin2 (Non-Linear Model) : 0.0402 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2932 (weeks-months) Biowin4 (Primary Survey Model) : 3.2389 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3227 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4251 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): 6.35E-007 Pa (4.76E-009 mm Hg) Log Koa (Koawin est ): 14.263 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.73 Octanol/air (Koa) model: 45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.1749 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.943 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 : 2.539E+004 Log Koc: 4.405 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 = 2.726 (BCF = 532.4) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 3.76E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.694E+008 hours (1.123E+007 days) Half-Life from Model Lake : 2.939E+009 hours (1.225E+008 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.00656 1.89 1000 Water 10.6 900 1000 Soil 82.3 1.8e+003 1000 Sediment 7.1 8.1e+003 0 Persistence Time: 1.86e+003 hr
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