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1-Methyl-3,5-dinitro-4(1H)-pyridinone
Cn1cc(c(=O)c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C6H5N3O5/c1-7-2-4(8(11)12)6(10)5(3-7)9(13)14/h2-3H,1H3
LQFUVXDQDVSEMB-UHFFFAOYSA-N
CSID:2821417, http://www.chemspider.com/Chemical-Structure.2821417.html (accessed 11:17, May 11, 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) = 0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.04 (Adapted Stein & Brown method) Melting Pt (deg C): 119.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-005 (Modified Grain method) Subcooled liquid VP: 0.00024 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): 8798 log Kow used: 0.36 (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 Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.219E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.36 (KowWin est) Log Kaw used: -12.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4543 Biowin2 (Non-Linear Model) : 0.0762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4819 (weeks-months) Biowin4 (Primary Survey Model) : 3.2502 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1654 Biowin6 (MITI Non-Linear Model): 0.0410 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8573 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): 0.032 Pa (0.00024 mm Hg) Log Koa (Koawin est ): 12.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38E-005 Octanol/air (Koa) model: 0.877 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00337 Mackay model : 0.00744 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.8244 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.715 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.035000 E-17 cm3/molecule-sec Half-Life = 32.743 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.42 Log Koc: 1.159 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: 0.36 (estimated) Volatilization from Water: Henry LC: 1.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.262E+010 hours (2.193E+009 days) Half-Life from Model Lake : 5.741E+011 hours (2.392E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.17e-007 3.41 1000 Water 44.9 900 1000 Soil 55 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 993 hr
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