(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone
CCC1=C(C2=C(O1)C=C(C=C2)O)C(=O)C3=CC(=C(C(=C3)Br)O)Br
InChI=1S/C17H12Br2O4/c1-2-13-15(10-4-3-9(20)7-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3
FEXBXMFVRKZOOZ-UHFFFAOYSA-N
CSID:8496458, http://www.chemspider.com/Chemical-Structure.8496458.html (accessed 20:29, Mar 28, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.94 (Adapted Stein & Brown method) Melting Pt (deg C): 217.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-012 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 0.1189 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.256 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.286E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -13.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6105 Biowin2 (Non-Linear Model) : 0.0094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9701 (months ) Biowin4 (Primary Survey Model) : 2.8944 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0316 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0729 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): 3.95E-008 Pa (2.96E-010 mm Hg) Log Koa (Koawin est ): 19.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 76 Octanol/air (Koa) model: 4.48E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.6022 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.919 Hrs 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 : 1.517E+005 Log Koc: 5.181 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 = 2.334 (BCF = 215.8) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 4.76E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.58E+012 hours (1.075E+011 days) Half-Life from Model Lake : 2.815E+013 hours (1.173E+012 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 6.33e-006 1.84 1000 Water 3.85 1.44e+003 1000 Soil 59.9 2.88e+003 1000 Sediment 36.2 1.3e+004 0 Persistence Time: 4.39e+003 hr
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