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2,6-Dibromo-4-nitropyridine 1-oxide
c1c(cc([n+](c1Br)[O-])Br)[N+](=O)[O-]
InChI=1S/C5H2Br2N2O3/c6-4-1-3(9(11)12)2-5(7)8(4)10/h1-2H
MJEDSUKRJRIBKE-UHFFFAOYSA-N
CSID:9198064, http://www.chemspider.com/Chemical-Structure.9198064.html (accessed 23:48, May 27, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.71 (Adapted Stein & Brown method) Melting Pt (deg C): 137.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-006 (Modified Grain method) Subcooled liquid VP: 5.42E-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): 115.9 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 118.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.351E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0795 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0971 (months ) Biowin4 (Primary Survey Model) : 3.0011 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0147 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4312 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): 0.00723 Pa (5.42E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000415 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0148 Mackay model : 0.0321 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1528 E-12 cm3/molecule-sec Half-Life = 69.995 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0235 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 844.8 Log Koc: 2.927 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 = 0.780 (BCF = 6.025) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 1.35E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 7.495E+004 hours (3123 days) Half-Life from Model Lake : 8.178E+005 hours (3.407E+004 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.101 1.68e+003 1000 Water 25.2 1.44e+003 1000 Soil 74.6 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.78e+003 hr
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