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3-(2-Furyl)-1-phenylimidazo[1,5-a]pyridine
c1ccc(cc1)c2c3ccccn3c(n2)c4ccco4
InChI=1S/C17H12N2O/c1-2-7-13(8-3-1)16-14-9-4-5-11-19(14)17(18-16)15-10-6-12-20-15/h1-12H
QGOWCYYXUZAVJE-UHFFFAOYSA-N
CSID:636321, http://www.chemspider.com/Chemical-Structure.636321.html (accessed 16:48, Apr 26, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.54 (Adapted Stein & Brown method) Melting Pt (deg C): 183.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96E-009 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 2.179 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.796E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -8.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7517 Biowin2 (Non-Linear Model) : 0.7524 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6460 (weeks-months) Biowin4 (Primary Survey Model) : 3.4771 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0364 Biowin6 (MITI Non-Linear Model): 0.0280 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0909 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): 3.01E-005 Pa (2.26E-007 mm Hg) Log Koa (Koawin est ): 12.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0996 Octanol/air (Koa) model: 2.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.782 Mackay model : 0.888 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.4245 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.084 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.705E+004 Log Koc: 4.940 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 = 2.887 (BCF = 770.8) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 1.33E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.102E+006 hours (2.959E+005 days) Half-Life from Model Lake : 7.748E+007 hours (3.228E+006 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 0.00484 2.17 1000 Water 9.82 900 1000 Soil 79.6 1.8e+003 1000 Sediment 10.6 8.1e+003 0 Persistence Time: 1.97e+003 hr
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