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2-(4-Fluorophenyl)-1-methyl-1H-benzimidazole
Cn1c2ccccc2nc1c3ccc(cc3)F
InChI=1S/C14H11FN2/c1-17-13-5-3-2-4-12(13)16-14(17)10-6-8-11(15)9-7-10/h2-9H,1H3
NIOPLOPPKJTSGQ-UHFFFAOYSA-N
CSID:534157, http://www.chemspider.com/Chemical-Structure.534157.html (accessed 21:23, Jul 1, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.42 (Adapted Stein & Brown method) Melting Pt (deg C): 144.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-007 (Modified Grain method) Subcooled liquid VP: 7.68E-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): 20.14 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.007E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -4.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1702 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2922 (weeks-months) Biowin4 (Primary Survey Model) : 3.5348 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1226 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0069 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): 0.00102 Pa (7.68E-006 mm Hg) Log Koa (Koawin est ): 8.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00293 Octanol/air (Koa) model: 4.82E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0957 Mackay model : 0.19 Octanol/air (Koa) model: 0.00384 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.9598 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.676 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.115E+004 Log Koc: 4.047 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 = 2.185 (BCF = 153) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 7.01E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1258 hours (52.41 days) Half-Life from Model Lake : 1.385E+004 hours (577 days) Removal In Wastewater Treatment: Total removal: 20.11 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.83 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.207 5.35 1000 Water 17.2 900 1000 Soil 80.4 1.8e+003 1000 Sediment 2.25 8.1e+003 0 Persistence Time: 1.11e+003 hr
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