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N-(1,3-Benzodioxol-5-yl)-6-bromo-2-(2-furyl)imidazo[1,2-a]pyridin-3-amine
c1cc(oc1)c2c(n3cc(ccc3n2)Br)Nc4ccc5c(c4)OCO5
InChI=1S/C18H12BrN3O3/c19-11-3-6-16-21-17(14-2-1-7-23-14)18(22(16)9-11)20-12-4-5-13-15(8-12)25-10-24-13/h1-9,20H,10H2
VMYPNMNWLWORAS-UHFFFAOYSA-N
CSID:3550614, http://www.chemspider.com/Chemical-Structure.3550614.html (accessed 09:42, May 22, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.84 (Adapted Stein & Brown method) Melting Pt (deg C): 233.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-011 (Modified Grain method) Subcooled liquid VP: 2.1E-009 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): 4.696 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.350E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -12.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.669 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4808 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0309 (months ) Biowin4 (Primary Survey Model) : 2.9918 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3729 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8694 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): 2.8E-007 Pa (2.1E-009 mm Hg) Log Koa (Koawin est ): 15.669 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.7 Octanol/air (Koa) model: 1.15E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 391.2126 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.685 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2070 Log Koc: 3.316 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 = 1.847 (BCF = 70.38) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 1.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.092E+011 hours (4.55E+009 days) Half-Life from Model Lake : 1.191E+012 hours (4.963E+010 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 3.41e-005 0.584 1000 Water 9.62 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.513 1.3e+004 0 Persistence Time: 2.78e+003 hr
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