Try beta.chemspider
4-[4-(4-Fluorophenyl)-5-phenyl-1H-imidazol-2-yl]pyridine
c1ccc(cc1)c2c(nc([nH]2)c3ccncc3)c4ccc(cc4)F
InChI=1S/C20H14FN3/c21-17-8-6-15(7-9-17)19-18(14-4-2-1-3-5-14)23-20(24-19)16-10-12-22-13-11-16/h1-13H,(H,23,24)
NWUILSMFJZPPTC-UHFFFAOYSA-N
CSID:10008672, http://www.chemspider.com/Chemical-Structure.10008672.html (accessed 00:08, Jul 9, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.23 (Adapted Stein & Brown method) Melting Pt (deg C): 240.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-012 (Modified Grain method) Subcooled liquid VP: 7.94E-010 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): 1.877 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-012 atm-m3/mole Group Method: 1.38E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.157E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -9.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2391 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9032 (months ) Biowin4 (Primary Survey Model) : 3.3924 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1353 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4547 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): 1.06E-007 Pa (7.94E-010 mm Hg) Log Koa (Koawin est ): 14.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.3 Octanol/air (Koa) model: 52.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.7750 E-12 cm3/molecule-sec Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.072 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.666E+005 Log Koc: 5.938 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 = 2.659 (BCF = 456.2) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 2.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.999E+008 hours (1.666E+007 days) Half-Life from Model Lake : 4.362E+009 hours (1.818E+008 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 0.0176 6.14 1000 Water 8.47 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 6.02 1.3e+004 0 Persistence Time: 2.8e+003 hr
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