7-Nitro-2-(1-pyridiniumyl)benzimidazol-1-ide
[O-][N+](=O)c1cccc2nc([n-]c12)[n+]3ccccc3 CopyCopied
InChI=1S/C12H8N4O2/c17-16(18)10-6-4-5-9-11(10)14-12(13-9)15-7-2-1-3-8-15/h1-8H CopyCopied
ZHXMXHPOJPYSEF-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
4-nitro-2-(1λ5-pyridin-1-yl)-1H-benzimidazole
AP-044/15268057 [DBID]
ZINC04649674 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.09 (Adapted Stein & Brown method) Melting Pt (deg C): 279.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.96E-018 (Modified Grain method) Subcooled liquid VP: 5.87E-015 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): 2.619e+005 log Kow used: -1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12896 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.090E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.17 (KowWin est) Log Kaw used: -22.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6322 Biowin2 (Non-Linear Model) : 0.3939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6639 (weeks-months) Biowin4 (Primary Survey Model) : 3.4982 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0480 Biowin6 (MITI Non-Linear Model): 0.0373 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3651 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): 7.83E-013 Pa (5.87E-015 mm Hg) Log Koa (Koawin est ): 20.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83E+006 Octanol/air (Koa) model: 2.14E+008 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 = 8.9444 E-12 cm3/molecule-sec Half-Life = 1.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.350 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 : 2.056E+004 Log Koc: 4.313 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 = 0.500 (BCF = 3.162) log Kow used: -1.17 (estimated) Volatilization from Water: Henry LC: 1.9E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.796E+020 hours (1.998E+019 days) Half-Life from Model Lake : 5.232E+021 hours (2.18E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 8.06e-009 28.7 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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