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- Double-bond stereo
(2E)-3-(3,4-Dichlorophenyl)-1-(3-methoxyphenyl)-2-propen-1-one
COc1cccc(c1)C(=O)/C=C/c2ccc(c(c2)Cl)Cl
InChI=1S/C16H12Cl2O2/c1-20-13-4-2-3-12(10-13)16(19)8-6-11-5-7-14(17)15(18)9-11/h2-10H,1H3/b8-6+
NLJNNTCFDQFXKP-SOFGYWHQSA-N
CSID:4662109, http://www.chemspider.com/Chemical-Structure.4662109.html (accessed 01:44, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.74 (Adapted Stein & Brown method) Melting Pt (deg C): 140.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.55E-007 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 0.5672 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.72119 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 : 7.52E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.093E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -6.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3752 Biowin2 (Non-Linear Model) : 0.0269 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0265 (months ) Biowin4 (Primary Survey Model) : 3.1288 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1939 Biowin6 (MITI Non-Linear Model): 0.0240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0770 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): 0.00167 Pa (1.25E-005 mm Hg) Log Koa (Koawin est ): 11.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0018 Octanol/air (Koa) model: 0.0855 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.061 Mackay model : 0.126 Octanol/air (Koa) model: 0.872 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.0101 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 32.6701 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.277 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.929 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): 0.0935 (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 = 2.331 (BCF = 214.3) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 7.52E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.365E+005 hours (5686 days) Half-Life from Model Lake : 1.489E+006 hours (6.203E+004 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 0.0247 6.45 1000 Water 6.56 1.44e+003 1000 Soil 72 2.88e+003 1000 Sediment 21.4 1.3e+004 0 Persistence Time: 3.17e+003 hr
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