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5-Amino-1,3-dimethyl-6-nitro-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
Cn1c2cc(c(nc2n(c1=O)C)N)[N+](=O)[O-]
InChI=1S/C8H9N5O3/c1-11-5-3-4(13(15)16)6(9)10-7(5)12(2)8(11)14/h3H,1-2H3,(H2,9,10)
BHRUUGDPXWHGIW-UHFFFAOYSA-N
CSID:533610, http://www.chemspider.com/Chemical-Structure.533610.html (accessed 02:25, Jun 1, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.73 (Adapted Stein & Brown method) Melting Pt (deg C): 165.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-007 (Modified Grain method) Subcooled liquid VP: 8.44E-006 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): 1170 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1796.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.45E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.530E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -12.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.162 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0521 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1872 (months ) Biowin4 (Primary Survey Model) : 3.2902 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3216 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7307 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): 0.00113 Pa (8.44E-006 mm Hg) Log Koa (Koawin est ): 14.162 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00267 Octanol/air (Koa) model: 35.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0878 Mackay model : 0.176 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.2916 E-12 cm3/molecule-sec Half-Life = 8.281 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 99.371 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 98.87 Log Koc: 1.995 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 = 0.609 (BCF = 4.063) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 8.45E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.035E+011 hours (4.313E+009 days) Half-Life from Model Lake : 1.129E+012 hours (4.705E+010 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 7.93e-008 199 1000 Water 30 1.44e+003 1000 Soil 69.9 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.63e+003 hr
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