Try beta.chemspider
2-Diazonio-4,6-dinitrophenolate
c1c(cc(c(c1[N+]#N)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C6H2N4O5/c7-8-4-1-3(9(12)13)2-5(6(4)11)10(14)15/h1-2H
IUKSYUOJRHDWRR-UHFFFAOYSA-N
CSID:4576415, http://www.chemspider.com/Chemical-Structure.4576415.html (accessed 20:42, Apr 23, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.16 (Adapted Stein & Brown method) Melting Pt (deg C): 230.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-012 (Modified Grain method) Subcooled liquid VP: 3.15E-010 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): 630.5 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 136.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitro Aromatic Amine Diazoniums Phenols (dinitro) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.591E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -6.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.022 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0810 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3149 (weeks-months) Biowin4 (Primary Survey Model) : 3.2577 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3774 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4177 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): 4.2E-008 Pa (3.15E-010 mm Hg) Log Koa (Koawin est ): 9.022 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 71.4 Octanol/air (Koa) model: 0.000258 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0202 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7058 E-12 cm3/molecule-sec Half-Life = 15.155 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 100.5 Log Koc: 2.002 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 = 0.908 (BCF = 8.099) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 2.86E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.974E+005 hours (1.239E+004 days) Half-Life from Model Lake : 3.245E+006 hours (1.352E+005 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 0.613 364 1000 Water 22.7 900 1000 Soil 76.6 1.8e+003 1000 Sediment 0.0979 8.1e+003 0 Persistence Time: 1.3e+003 hr
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