6-Amino-5-nitro-2(1H)-pyridinone
C1=CC(=O)NC(=C1[N+](=O)[O-])N
InChI=1S/C5H5N3O3/c6-5-3(8(10)11)1-2-4(9)7-5/h1-2H,(H3,6,7,9)
JFGLOZOVAGYLKU-UHFFFAOYSA-N
CSID:9357814, http://www.chemspider.com/Chemical-Structure.9357814.html (accessed 02:45, Sep 22, 2023)
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) = -1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.59 (Adapted Stein & Brown method) Melting Pt (deg C): 147.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-006 (Modified Grain method) Subcooled liquid VP: 7.39E-005 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): 5.844e+004 log Kow used: -1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.71E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.474E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.88 (KowWin est) Log Kaw used: -10.401 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0377 Biowin2 (Non-Linear Model) : 0.9901 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8266 (weeks ) Biowin4 (Primary Survey Model) : 3.8727 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4230 Biowin6 (MITI Non-Linear Model): 0.2152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2985 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): 0.00985 Pa (7.39E-005 mm Hg) Log Koa (Koawin est ): 8.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000304 Octanol/air (Koa) model: 8.15E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0109 Mackay model : 0.0238 Octanol/air (Koa) model: 0.00648 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.1820 E-12 cm3/molecule-sec Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.868 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.081000 E-17 cm3/molecule-sec Half-Life = 14.148 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0173 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 44.54 Log Koc: 1.649 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 = 0.500 (BCF = 3.162) log Kow used: -1.88 (estimated) Volatilization from Water: Henry LC: 9.71E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.51E+008 hours (3.129E+007 days) Half-Life from Model Lake : 8.192E+009 hours (3.413E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.32e-005 7.56 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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