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1-Hydroxy-3,5-dinitro-4(1H)-pyridinone
c1c(c(=O)c(cn1O)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C5H3N3O6/c9-5-3(7(11)12)1-6(10)2-4(5)8(13)14/h1-2,10H
YCLPBCRIRBKPHZ-UHFFFAOYSA-N
CSID:238288, http://www.chemspider.com/Chemical-Structure.238288.html (accessed 19:16, May 21, 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) = -0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.14 (Adapted Stein & Brown method) Melting Pt (deg C): 166.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-009 (Modified Grain method) Subcooled liquid VP: 7.1E-008 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): 2.743e+004 log Kow used: -0.23 (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 : 1.43E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.373E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.23 (KowWin est) Log Kaw used: -15.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6586 Biowin2 (Non-Linear Model) : 0.4256 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7323 (weeks-months) Biowin4 (Primary Survey Model) : 3.5354 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2440 Biowin6 (MITI Non-Linear Model): 0.0840 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2971 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): 9.47E-006 Pa (7.1E-008 mm Hg) Log Koa (Koawin est ): 15.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.317 Octanol/air (Koa) model: 247 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.5596 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.745 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): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.19 Log Koc: 1.283 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: -0.23 (estimated) Volatilization from Water: Henry LC: 1.43E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.806E+013 hours (2.419E+012 days) Half-Life from Model Lake : 6.334E+014 hours (2.639E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 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 3.1e-009 3.47 1000 Water 46.1 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 978 hr
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