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- Double-bond stereo
(2E)-3-(5-Bromo-2-methoxyphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one
COc1ccc(cc1/C=C/C(=O)c2ccc(cc2)O)Br
InChI=1S/C16H13BrO3/c1-20-16-9-5-13(17)10-12(16)4-8-15(19)11-2-6-14(18)7-3-11/h2-10,18H,1H3/b8-4+
ORCQJAUSIVGUQM-XBXARRHUSA-N
CSID:4759527, http://www.chemspider.com/Chemical-Structure.4759527.html (accessed 18:49, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.89 (Adapted Stein & Brown method) Melting Pt (deg C): 168.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-008 (Modified Grain method) Subcooled liquid VP: 4.9E-007 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): 8.522 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.385E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -10.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7331 Biowin2 (Non-Linear Model) : 0.3326 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3027 (weeks-months) Biowin4 (Primary Survey Model) : 3.3081 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3352 Biowin6 (MITI Non-Linear Model): 0.1162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1917 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): 6.53E-005 Pa (4.9E-007 mm Hg) Log Koa (Koawin est ): 14.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0459 Octanol/air (Koa) model: 149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.624 Mackay model : 0.786 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.8850 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 59.5450 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.256 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.156 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.705 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6844 Log Koc: 3.835 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 = 1.654 (BCF = 45.09) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 5.68E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.882E+009 hours (7.84E+007 days) Half-Life from Model Lake : 2.053E+010 hours (8.552E+008 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 1.26e-005 3.85 1000 Water 10.7 900 1000 Soil 85.7 1.8e+003 1000 Sediment 3.59 8.1e+003 0 Persistence Time: 1.91e+003 hr
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