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N-(4-Chlorophenyl)-6-methyl-2-(5-methyl-2-furyl)imidazo[1,2-a]pyridin-3-amine
Cc1ccc2nc(c(n2c1)Nc3ccc(cc3)Cl)c4ccc(o4)C
InChI=1S/C19H16ClN3O/c1-12-3-10-17-22-18(16-9-4-13(2)24-16)19(23(17)11-12)21-15-7-5-14(20)6-8-15/h3-11,21H,1-2H3
UFTBXTUKAKCNAF-UHFFFAOYSA-N
CSID:4271101, http://www.chemspider.com/Chemical-Structure.4271101.html (accessed 19:25, May 7, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.04 (Adapted Stein & Brown method) Melting Pt (deg C): 218.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-010 (Modified Grain method) Subcooled liquid VP: 1.28E-008 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): 0.1031 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.078927 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.742E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -10.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2799 Biowin2 (Non-Linear Model) : 0.0104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9614 (months ) Biowin4 (Primary Survey Model) : 2.9496 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2875 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4464 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): 1.71E-006 Pa (1.28E-008 mm Hg) Log Koa (Koawin est ): 16.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76 Octanol/air (Koa) model: 9.42E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 329.3109 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.386 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.117E+005 Log Koc: 5.048 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 = 3.675 (BCF = 4731) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 3.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.528E+009 hours (1.47E+008 days) Half-Life from Model Lake : 3.849E+010 hours (1.604E+009 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 8.92e-005 0.78 1000 Water 3.36 1.44e+003 1000 Soil 56.6 2.88e+003 1000 Sediment 40.1 1.3e+004 0 Persistence Time: 4.63e+003 hr
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