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N-Benzyl-1-[2-(4-bromophenyl)-6-methylimidazo[1,2-a]pyridin-3-yl]-N-methylmethanamine
Brc4ccc(c1nc3ccc(cn3c1CN(Cc2ccccc2)C)C)cc4
InChI=1S/C23H22BrN3/c1-17-8-13-22-25-23(19-9-11-20(24)12-10-19)21(27(22)14-17)16-26(2)15-18-6-4-3-5-7-18/h3-14H,15-16H2,1-2H3
FVWGVJVZJTUMND-UHFFFAOYSA-N
CSID:7999184, http://www.chemspider.com/Chemical-Structure.7999184.html (accessed 03:37, Jul 6, 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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.99 (Adapted Stein & Brown method) Melting Pt (deg C): 239.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-012 (Modified Grain method) Subcooled liquid VP: 9.07E-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): 0.1535 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018659 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.560E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -11.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4146 Biowin2 (Non-Linear Model) : 0.0112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8266 (months ) Biowin4 (Primary Survey Model) : 2.7361 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4274 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6318 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): 1.21E-007 Pa (9.07E-010 mm Hg) Log Koa (Koawin est ): 17.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.8 Octanol/air (Koa) model: 2.09E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.1716 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.671 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 : 1.778E+006 Log Koc: 6.250 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 = 3.972 (BCF = 9368) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 3.37E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.562E+010 hours (1.484E+009 days) Half-Life from Model Lake : 3.886E+011 hours (1.619E+010 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 0.000134 1.34 1000 Water 2.24 1.44e+003 1000 Soil 49.2 2.88e+003 1000 Sediment 48.6 1.3e+004 0 Persistence Time: 5.32e+003 hr
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