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- Double-bond stereo
(3E)-4-(3-Bromophenyl)-1-(4-bromophenyl)-3-buten-1-one
Brc2cc(/C=C/CC(=O)c1ccc(Br)cc1)ccc2
InChI=1S/C16H12Br2O/c17-14-9-7-13(8-10-14)16(19)6-2-4-12-3-1-5-15(18)11-12/h1-5,7-11H,6H2/b4-2+
QJQDIVRRBJGYGH-DUXPYHPUSA-N
CSID:5503917, http://www.chemspider.com/Chemical-Structure.5503917.html (accessed 12:24, May 10, 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) = 5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.71 (Adapted Stein & Brown method) Melting Pt (deg C): 151.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-007 (Modified Grain method) Subcooled liquid VP: 6.39E-006 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): 0.03514 log Kow used: 5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38392 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.16E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.640E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.93 (KowWin est) Log Kaw used: -5.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3527 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0648 (months ) Biowin4 (Primary Survey Model) : 2.9701 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1602 Biowin6 (MITI Non-Linear Model): 0.0406 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4403 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): 0.000852 Pa (6.39E-006 mm Hg) Log Koa (Koawin est ): 11.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00352 Octanol/air (Koa) model: 0.0558 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.113 Mackay model : 0.22 Octanol/air (Koa) model: 0.817 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.3734 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 66.9734 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.162 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.916 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.737E+004 Log Koc: 4.240 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 = 3.025 (BCF = 1059) log Kow used: 5.93 (estimated) Volatilization from Water: Henry LC: 9.16E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.246E+004 hours (519.3 days) Half-Life from Model Lake : 1.361E+005 hours (5672 days) Removal In Wastewater Treatment: Total removal: 91.83 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.06 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 0.0239 2.09 1000 Water 3.21 1.44e+003 1000 Soil 39.5 2.88e+003 1000 Sediment 57.3 1.3e+004 0 Persistence Time: 3.75e+003 hr
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