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2-[(Trifluoromethyl)sulfinyl]-1H-benzimidazole
c1ccc2c(c1)[nH]c(n2)S(=O)C(F)(F)F
InChI=1S/C8H5F3N2OS/c9-8(10,11)15(14)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)
AHGKAIHWUWOFHN-UHFFFAOYSA-N
CSID:3978513, http://www.chemspider.com/Chemical-Structure.3978513.html (accessed 16:14, Apr 29, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.09 (Adapted Stein & Brown method) Melting Pt (deg C): 151.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-007 (Modified Grain method) Subcooled liquid VP: 4.46E-006 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): 28.69 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46215 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.31E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.438E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -9.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1156 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1687 (months ) Biowin4 (Primary Survey Model) : 3.2354 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1004 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 0.000595 Pa (4.46E-006 mm Hg) Log Koa (Koawin est ): 13.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00504 Octanol/air (Koa) model: 3.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.154 Mackay model : 0.288 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.6967 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.896 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.221 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 295.8 Log Koc: 2.471 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 = 2.008 (BCF = 101.8) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 5.31E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.687E+008 hours (7.031E+006 days) Half-Life from Model Lake : 1.841E+009 hours (7.67E+007 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 3.12e-005 3.79 1000 Water 9.16 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.83 1.3e+004 0 Persistence Time: 2.83e+003 hr
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