Try beta.chemspider
7-Methyl-2-phenylimidazo[1,2-a]pyridine-3-carbaldehyde
Cc1ccn2c(c1)nc(c2C=O)c3ccccc3
InChI=1S/C15H12N2O/c1-11-7-8-17-13(10-18)15(16-14(17)9-11)12-5-3-2-4-6-12/h2-10H,1H3
KWLLHQOGNBYLDD-UHFFFAOYSA-N
CSID:2040737, http://www.chemspider.com/Chemical-Structure.2040737.html (accessed 04:53, Jun 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.07 (Adapted Stein & Brown method) Melting Pt (deg C): 167.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-008 (Modified Grain method) Subcooled liquid VP: 9.71E-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): 16.34 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.298E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -9.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1025 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6465 (weeks-months) Biowin4 (Primary Survey Model) : 3.6398 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5278 Biowin6 (MITI Non-Linear Model): 0.4296 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0416 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): 0.000129 Pa (9.71E-007 mm Hg) Log Koa (Koawin est ): 13.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0232 Octanol/air (Koa) model: 7.76 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.456 Mackay model : 0.65 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.7233 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.581 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1359 Log Koc: 3.133 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 = 2.218 (BCF = 165.1) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 4.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.887E+008 hours (7.861E+006 days) Half-Life from Model Lake : 2.058E+009 hours (8.576E+007 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 7.19e-005 5.16 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.61 8.1e+003 0 Persistence Time: 1.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight