(3,5-Dibromo-4-hydroxyphenyl)[2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone
CC(c1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)Br)O)Br)O
InChI=1S/C17H12Br2O4/c1-8(20)17-14(10-4-2-3-5-13(10)23-17)15(21)9-6-11(18)16(22)12(19)7-9/h2-8,20,22H,1H3
ZYHWDBVIUWBPCO-UHFFFAOYSA-N
CSID:115462, http://www.chemspider.com/Chemical-Structure.115462.html (accessed 12:22, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.81 (Adapted Stein & Brown method) Melting Pt (deg C): 216.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.86E-013 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 3.083 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 445.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.852E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -14.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5987 Biowin2 (Non-Linear Model) : 0.0065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1485 (months ) Biowin4 (Primary Survey Model) : 3.0527 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1195 Biowin6 (MITI Non-Linear Model): 0.0209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0386 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): 1.44E-008 Pa (1.08E-010 mm Hg) Log Koa (Koawin est ): 18.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 208 Octanol/air (Koa) model: 1.11E+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 = 46.5284 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.759 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 : 4471 Log Koc: 3.650 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 = 0.869 (BCF = 7.403) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 1.67E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.355E+012 hours (3.064E+011 days) Half-Life from Model Lake : 8.023E+013 hours (3.343E+012 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 8.64e-006 5.52 1000 Water 7.7 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 7.43 1.3e+004 0 Persistence Time: 3.09e+003 hr
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