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1-(4-Fluorobenzyl)-2-(tetrahydro-2-furanyl)-1H-benzimidazole
c1ccc2c(c1)nc(n2Cc3ccc(cc3)F)C4CCCO4
InChI=1S/C18H17FN2O/c19-14-9-7-13(8-10-14)12-21-16-5-2-1-4-15(16)20-18(21)17-6-3-11-22-17/h1-2,4-5,7-10,17H,3,6,11-12H2
QTDFFKZTRKIJIN-UHFFFAOYSA-N
CSID:2416071, http://www.chemspider.com/Chemical-Structure.2416071.html (accessed 23:13, Jun 15, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.59 (Adapted Stein & Brown method) Melting Pt (deg C): 180.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-008 (Modified Grain method) Subcooled liquid VP: 4.24E-007 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): 2.92 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5814 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.31E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.375E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -7.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.690 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5509 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1287 (months ) Biowin4 (Primary Survey Model) : 3.4239 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0912 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5189 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): 5.65E-005 Pa (4.24E-007 mm Hg) Log Koa (Koawin est ): 11.690 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0531 Octanol/air (Koa) model: 0.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.657 Mackay model : 0.809 Octanol/air (Koa) model: 0.906 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.5968 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.204 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.733 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.386E+004 Log Koc: 4.142 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 = 2.587 (BCF = 385.9) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 9.31E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.083E+006 hours (4.511E+004 days) Half-Life from Model Lake : 1.181E+007 hours (4.921E+005 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.0119 2.41 1000 Water 8.96 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 5.16 1.3e+004 0 Persistence Time: 2.64e+003 hr
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