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3-(2-Chlorophenyl)-1-(4-methoxyphenyl)-2-propen-1-one
COc1ccc(cc1)C(=O)C=Cc2ccccc2Cl
InChI=1S/C16H13ClO2/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11H,1H3
DGBWMHMJGJSEOH-UHFFFAOYSA-N
CSID:195145, http://www.chemspider.com/Chemical-Structure.195145.html (accessed 07:19, Jul 9, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.05 (Adapted Stein & Brown method) Melting Pt (deg C): 127.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-006 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 3.186 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1499 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 : 1.02E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.796E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -6.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.760 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5740 Biowin2 (Non-Linear Model) : 0.2527 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3093 (weeks-months) Biowin4 (Primary Survey Model) : 3.3438 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2984 Biowin6 (MITI Non-Linear Model): 0.0852 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7701 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): 0.00469 Pa (3.52E-005 mm Hg) Log Koa (Koawin est ): 10.760 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000639 Octanol/air (Koa) model: 0.0141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0226 Mackay model : 0.0486 Octanol/air (Koa) model: 0.531 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.4620 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 44.1220 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.096 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.909 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): 0.0356 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4226 Log Koc: 3.626 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 = 1.835 (BCF = 68.36) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 1.02E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.48E+004 hours (3950 days) Half-Life from Model Lake : 1.034E+006 hours (4.309E+004 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 0.0523 5.01 1000 Water 11.8 900 1000 Soil 81.4 1.8e+003 1000 Sediment 6.72 8.1e+003 0 Persistence Time: 1.65e+003 hr
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