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- Double-bond stereo
(2E)-1-(5-Bromo-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-2-propen-1-one
CN(C)c1ccc(cc1)/C=C/C(=O)c2cc(ccc2O)Br
InChI=1S/C17H16BrNO2/c1-19(2)14-7-3-12(4-8-14)5-9-16(20)15-11-13(18)6-10-17(15)21/h3-11,21H,1-2H3/b9-5+
BPJLIPHBPQWBEP-WEVVVXLNSA-N
CSID:13002432, http://www.chemspider.com/Chemical-Structure.13002432.html (accessed 21:44, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.72 (Adapted Stein & Brown method) Melting Pt (deg C): 177.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.53E-009 (Modified Grain method) Subcooled liquid VP: 2.52E-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): 1.277 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 540.68 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 : 1.92E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.330E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -8.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3898 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0772 (months ) Biowin4 (Primary Survey Model) : 2.9242 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0168 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5241 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): 3.36E-005 Pa (2.52E-007 mm Hg) Log Koa (Koawin est ): 13.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0893 Octanol/air (Koa) model: 3.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.763 Mackay model : 0.877 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.4096 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 225.0696 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.577 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.570 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): 0.82 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4479 Log Koc: 3.651 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 = 2.327 (BCF = 212.3) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 1.92E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.674E+006 hours (2.364E+005 days) Half-Life from Model Lake : 6.19E+007 hours (2.579E+006 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.00332 1.11 1000 Water 6.46 1.44e+003 1000 Soil 72.9 2.88e+003 1000 Sediment 20.6 1.3e+004 0 Persistence Time: 3.25e+003 hr
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