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5-Methoxy-2-{[(4-methoxy-3,5-dimethyl-1-oxido-2-pyridinyl)methyl]sulfonyl}-1H-benzimidazole
Cc1c[n+](c(c(c1OC)C)CS(=O)(=O)c2[nH]c3ccc(cc3n2)OC)[O-]
InChI=1S/C17H19N3O5S/c1-10-8-20(21)15(11(2)16(10)25-4)9-26(22,23)17-18-13-6-5-12(24-3)7-14(13)19-17/h5-8H,9H2,1-4H3,(H,18,19)
ZBGMHRIYIGAEGJ-UHFFFAOYSA-N
CSID:13633921, http://www.chemspider.com/Chemical-Structure.13633921.html (accessed 18:34, May 16, 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) = -0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.26 (Adapted Stein & Brown method) Melting Pt (deg C): 278.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-014 (Modified Grain method) Subcooled liquid VP: 6.47E-012 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): 1.27e+004 log Kow used: -0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4701.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.067E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.56 (KowWin est) Log Kaw used: -19.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9410 Biowin2 (Non-Linear Model) : 0.9644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0992 (months ) Biowin4 (Primary Survey Model) : 3.3204 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0407 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0996 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): 8.63E-010 Pa (6.47E-012 mm Hg) Log Koa (Koawin est ): 19.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48E+003 Octanol/air (Koa) model: 4.33E+006 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 = 35.6462 E-12 cm3/molecule-sec Half-Life = 0.300 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.601 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 : 7903 Log Koc: 3.898 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: -0.56 (estimated) Volatilization from Water: Henry LC: 3.82E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.978E+018 hours (1.241E+017 days) Half-Life from Model Lake : 3.248E+019 hours (1.353E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.21e-009 7.2 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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