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- Double-bond stereo
(2E)-3-(5-Bromo-2-methoxyphenyl)-1-(3,4-dimethylphenyl)-2-propen-1-one
Brc1cc(c(OC)cc1)\C=C\C(=O)c2ccc(c(c2)C)C
InChI=1S/C18H17BrO2/c1-12-4-5-14(10-13(12)2)17(20)8-6-15-11-16(19)7-9-18(15)21-3/h4-11H,1-3H3/b8-6+
MCQQJANNXKKGBS-SOFGYWHQSA-N
CSID:6253874, http://www.chemspider.com/Chemical-Structure.6253874.html (accessed 01:10, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.25 (Adapted Stein & Brown method) Melting Pt (deg C): 156.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-007 (Modified Grain method) Subcooled liquid VP: 4.95E-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): 0.08577 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29622 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 : 6.65E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.192E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -6.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.286 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7209 Biowin2 (Non-Linear Model) : 0.3493 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0699 (months ) Biowin4 (Primary Survey Model) : 3.1140 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3098 Biowin6 (MITI Non-Linear Model): 0.0854 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9205 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): 0.00066 Pa (4.95E-006 mm Hg) Log Koa (Koawin est ): 12.286 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00455 Octanol/air (Koa) model: 0.474 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.141 Mackay model : 0.267 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.3244 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 34.9844 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.971 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.669 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] Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.131E+004 Log Koc: 4.054 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 = 2.867 (BCF = 735.7) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 6.65E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.636E+005 hours (6816 days) Half-Life from Model Lake : 1.785E+006 hours (7.437E+004 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 0.0176 6.09 1000 Water 3.43 1.44e+003 1000 Soil 52.8 2.88e+003 1000 Sediment 43.7 1.3e+004 0 Persistence Time: 4.31e+003 hr
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