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1-Ethyl-1H-benzimidazole-2-sulfonic acid
CCn1c2ccccc2nc1S(=O)(=O)O
InChI=1S/C9H10N2O3S/c1-2-11-8-6-4-3-5-7(8)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,12,13,14)
CPFYRNMZRZTXRQ-UHFFFAOYSA-N
CSID:2052953, http://www.chemspider.com/Chemical-Structure.2052953.html (accessed 22:33, May 21, 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) = -0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.65 (Adapted Stein & Brown method) Melting Pt (deg C): 186.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-010 (Modified Grain method) Subcooled liquid VP: 5.43E-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): 1.817e+005 log Kow used: -0.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.85E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.851E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.88 (KowWin est) Log Kaw used: -9.703 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4161 Biowin2 (Non-Linear Model) : 0.2258 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8414 (weeks ) Biowin4 (Primary Survey Model) : 3.5429 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1439 Biowin6 (MITI Non-Linear Model): 0.0833 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0240 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): 7.24E-007 Pa (5.43E-009 mm Hg) Log Koa (Koawin est ): 8.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.14 Octanol/air (Koa) model: 0.000163 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.0129 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.9379 E-12 cm3/molecule-sec Half-Life = 1.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.360 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.13 Log Koc: 1.400 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: -0.88 (estimated) Volatilization from Water: Henry LC: 4.85E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.816E+008 hours (7.566E+006 days) Half-Life from Model Lake : 1.981E+009 hours (8.254E+007 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 0.0228 28.7 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 576 hr
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