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2,4,4,6-Tetrabromo-3-methyl-2,5-cyclohexadien-1-one
Br\C1=C(/C)C(Br)(Br)\C=C(\Br)C1=O
InChI=1S/C7H4Br4O/c1-3-5(9)6(12)4(8)2-7(3,10)11/h2H,1H3
PQGMBDQCEOLFTP-UHFFFAOYSA-N
CSID:9341254, http://www.chemspider.com/Chemical-Structure.9341254.html (accessed 22:28, Apr 25, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.88 (Adapted Stein & Brown method) Melting Pt (deg C): 134.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.5E-006 (Modified Grain method) Subcooled liquid VP: 0.00012 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): 7.288 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.078 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.29E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.268E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -6.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1840 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1440 (months ) Biowin4 (Primary Survey Model) : 3.2023 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0305 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3932 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): 0.016 Pa (0.00012 mm Hg) Log Koa (Koawin est ): 9.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000188 Octanol/air (Koa) model: 0.000513 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00673 Mackay model : 0.0148 Octanol/air (Koa) model: 0.0394 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.7536 E-12 cm3/molecule-sec Half-Life = 0.778 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.332 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.183750 E-17 cm3/molecule-sec Half-Life = 6.237 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 168.2 Log Koc: 2.226 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 = 1.532 (BCF = 34.06) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 9.29E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.297E+005 hours (5406 days) Half-Life from Model Lake : 1.415E+006 hours (5.898E+004 days) Removal In Wastewater Treatment: Total removal: 4.93 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 0.0432 16.6 1000 Water 11.8 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 0.234 1.3e+004 0 Persistence Time: 2.45e+003 hr
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