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- Double-bond stereo
(2E)-3-(4-Bromophenyl)-1,2-diphenyl-2-propen-1-one
c1ccc(cc1)/C(=C\c2ccc(cc2)Br)/C(=O)c3ccccc3
InChI=1S/C21H15BrO/c22-19-13-11-16(12-14-19)15-20(17-7-3-1-4-8-17)21(23)18-9-5-2-6-10-18/h1-15H/b20-15+
WQNNOPQBZXKJGU-HMMYKYKNSA-N
CSID:4534641, http://www.chemspider.com/Chemical-Structure.4534641.html (accessed 17:07, Jul 1, 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) = 6.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.39 (Adapted Stein & Brown method) Melting Pt (deg C): 167.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-008 (Modified Grain method) Subcooled liquid VP: 7.17E-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): 0.02097 log Kow used: 6.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044932 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 : 4.13E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.493E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.31 (KowWin est) Log Kaw used: -6.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7273 Biowin2 (Non-Linear Model) : 0.3358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2820 (weeks-months) Biowin4 (Primary Survey Model) : 3.1577 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0372 Biowin6 (MITI Non-Linear Model): 0.0195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5290 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): 9.56E-005 Pa (7.17E-007 mm Hg) Log Koa (Koawin est ): 13.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0314 Octanol/air (Koa) model: 2.97 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.531 Mackay model : 0.715 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.1796 E-12 cm3/molecule-sec Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.648 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.242E+005 Log Koc: 5.351 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 = 3.320 (BCF = 2089) log Kow used: 6.31 (estimated) Volatilization from Water: Henry LC: 4.13E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.702E+005 hours (1.126E+004 days) Half-Life from Model Lake : 2.948E+006 hours (1.228E+005 days) Removal In Wastewater Treatment: Total removal: 93.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.33 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 0.0112 0.949 1000 Water 2.88 900 1000 Soil 36.1 1.8e+003 1000 Sediment 61.1 8.1e+003 0 Persistence Time: 2.96e+003 hr
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