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N-[5-Chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CC1=CC=CC2=NC(=CN12)C(=O)NC3=C(C=CC(=C3)Cl)N4C=NC=N4
InChI=1S/C17H13ClN6O/c1-11-3-2-4-16-21-14(8-23(11)16)17(25)22-13-7-12(18)5-6-15(13)24-10-19-9-20-24/h2-10H,1H3,(H,22,25)
FEFFTKAJTOZQBF-UHFFFAOYSA-N
CSID:7790954, http://www.chemspider.com/Chemical-Structure.7790954.html (accessed 19:56, Jun 5, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.27 (Adapted Stein & Brown method) Melting Pt (deg C): 260.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-013 (Modified Grain method) Subcooled liquid VP: 6.44E-011 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): 26.81 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.483 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.978E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -18.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6620 Biowin2 (Non-Linear Model) : 0.3213 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0839 (months ) Biowin4 (Primary Survey Model) : 3.3103 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0892 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3647 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): 8.59E-009 Pa (6.44E-011 mm Hg) Log Koa (Koawin est ): 21.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 349 Octanol/air (Koa) model: 7.82E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.3961 E-12 cm3/molecule-sec Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.766 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.327E+004 Log Koc: 4.123 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 = 1.416 (BCF = 26.06) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 4.32E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.546E+017 hours (1.061E+016 days) Half-Life from Model Lake : 2.777E+018 hours (1.157E+017 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 5.69e-010 5.53 1000 Water 12.2 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 0.174 1.3e+004 0 Persistence Time: 2.55e+003 hr
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