5-Bromo-2-methyl-1-benzofuran-4,7-dione
Cc1cc2c(o1)C(=O)C=C(C2=O)Br
InChI=1S/C9H5BrO3/c1-4-2-5-8(12)6(10)3-7(11)9(5)13-4/h2-3H,1H3
UDSZYWMOVIWQKS-UHFFFAOYSA-N
CSID:2278978, http://www.chemspider.com/Chemical-Structure.2278978.html (accessed 23:10, Apr 19, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.93 (Adapted Stein & Brown method) Melting Pt (deg C): 117.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-005 (Modified Grain method) Subcooled liquid VP: 0.000316 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): 894.4 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 582.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.355E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -7.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6550 Biowin2 (Non-Linear Model) : 0.0056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5756 (weeks-months) Biowin4 (Primary Survey Model) : 3.4224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3831 Biowin6 (MITI Non-Linear Model): 0.0538 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1293 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): 0.0421 Pa (0.000316 mm Hg) Log Koa (Koawin est ): 9.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.12E-005 Octanol/air (Koa) model: 0.000729 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00257 Mackay model : 0.00566 Octanol/air (Koa) model: 0.0551 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.5289 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.949 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.024500 E-17 cm3/molecule-sec Half-Life = 46.775 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00411 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.3 Log Koc: 1.367 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 = -0.213 (BCF = 0.6124) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 4.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.104E+006 hours (8.767E+004 days) Half-Life from Model Lake : 2.295E+007 hours (9.564E+005 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.00455 5.87 1000 Water 28.6 900 1000 Soil 71.3 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.27e+003 hr
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