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Methyl 4-bromo-3,5-dinitrobenzoate
COC(=O)c1cc(c(c(c1)[N+](=O)[O-])Br)[N+](=O)[O-]
InChI=1S/C8H5BrN2O6/c1-17-8(12)4-2-5(10(13)14)7(9)6(3-4)11(15)16/h2-3H,1H3
ACAXUEJPCRJXRJ-UHFFFAOYSA-N
CSID:2891210, http://www.chemspider.com/Chemical-Structure.2891210.html (accessed 01:01, Jul 6, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.94 (Adapted Stein & Brown method) Melting Pt (deg C): 139.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-006 (Modified Grain method) Subcooled liquid VP: 2.84E-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): 45.67 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 214.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-010 atm-m3/mole Group Method: 5.23E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.731E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -8.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.406 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0561 Biowin2 (Non-Linear Model) : 0.0191 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1901 (months ) Biowin4 (Primary Survey Model) : 3.2663 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0432 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3094 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): 0.00379 Pa (2.84E-005 mm Hg) Log Koa (Koawin est ): 10.406 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000792 Octanol/air (Koa) model: 0.00625 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0278 Mackay model : 0.0596 Octanol/air (Koa) model: 0.333 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.2185 E-12 cm3/molecule-sec Half-Life = 48.942 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0437 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 174 Log Koc: 2.241 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.636E+002 L/mol-sec Kb Half-Life at pH 8: 1.177 hours Kb Half-Life at pH 7: 11.768 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.112 (BCF = 12.95) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 5.23E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.955E+006 hours (8.147E+004 days) Half-Life from Model Lake : 2.133E+007 hours (8.887E+005 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 0.00329 1.17e+003 1000 Water 16.7 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 2.23e+003 hr
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