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3-Nitro-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide
c1ccc(cc1)c2c(n3ccccc3n2)NC(=O)c4cccc(c4)[N+](=O)[O-]
InChI=1S/C20H14N4O3/c25-20(15-9-6-10-16(13-15)24(26)27)22-19-18(14-7-2-1-3-8-14)21-17-11-4-5-12-23(17)19/h1-13H,(H,22,25)
NSVWVCGTDIGHNM-UHFFFAOYSA-N
CSID:2385403, http://www.chemspider.com/Chemical-Structure.2385403.html (accessed 02:24, Jul 4, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.12 (Adapted Stein & Brown method) Melting Pt (deg C): 274.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-014 (Modified Grain method) Subcooled liquid VP: 9.98E-012 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): 0.7823 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.103 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.061E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -16.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6101 Biowin2 (Non-Linear Model) : 0.4755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2055 (months ) Biowin4 (Primary Survey Model) : 3.4327 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3081 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9683 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): 1.33E-009 Pa (9.98E-012 mm Hg) Log Koa (Koawin est ): 20.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E+003 Octanol/air (Koa) model: 4.35E+007 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 = 76.8081 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.671 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 : 6.437E+004 Log Koc: 4.809 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 = 2.418 (BCF = 261.8) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 1.55E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.151E+014 hours (2.979E+013 days) Half-Life from Model Lake : 7.801E+015 hours (3.25E+014 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 1.25e-006 3.34 1000 Water 8.43 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.85 1.3e+004 0 Persistence Time: 2.94e+003 hr
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