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- Double-bond stereo
(2E)-3-(3-Chloro-4-methoxyphenyl)-1-(4-methylphenyl)-2-propen-1-one
Cc1ccc(cc1)C(=O)/C=C/c2ccc(c(c2)Cl)OC
InChI=1S/C17H15ClO2/c1-12-3-7-14(8-4-12)16(19)9-5-13-6-10-17(20-2)15(18)11-13/h3-11H,1-2H3/b9-5+
MLWBRDAVGBGKOK-WEVVVXLNSA-N
CSID:4748446, http://www.chemspider.com/Chemical-Structure.4748446.html (accessed 11:32, May 13, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.65 (Adapted Stein & Brown method) Melting Pt (deg C): 132.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-006 (Modified Grain method) Subcooled liquid VP: 1.85E-005 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): 0.9026 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.98791 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 : 1.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.438E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -6.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6220 Biowin2 (Non-Linear Model) : 0.3304 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2034 (months ) Biowin4 (Primary Survey Model) : 3.2550 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2899 Biowin6 (MITI Non-Linear Model): 0.0697 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0465 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): 0.00247 Pa (1.85E-005 mm Hg) Log Koa (Koawin est ): 11.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00122 Octanol/air (Koa) model: 0.0456 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0421 Mackay model : 0.0887 Octanol/air (Koa) model: 0.785 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.2487 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 33.9087 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.107 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.785 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): 0.0654 (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 = 2.256 (BCF = 180.4) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 1.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.852E+004 hours (3689 days) Half-Life from Model Lake : 9.659E+005 hours (4.024E+004 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.0339 6.25 1000 Water 7.21 1.44e+003 1000 Soil 73.9 2.88e+003 1000 Sediment 18.9 1.3e+004 0 Persistence Time: 2.95e+003 hr
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