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- Double-bond stereo
(2E)-3-(2-Chlorophenyl)-1-(4-chlorophenyl)-2-propen-1-one
c1ccc(c(c1)/C=C/C(=O)c2ccc(cc2)Cl)Cl
InChI=1S/C15H10Cl2O/c16-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)17/h1-10H/b10-7+
ALLWUEVPWWNNGO-JXMROGBWSA-N
CSID:4512043, http://www.chemspider.com/Chemical-Structure.4512043.html (accessed 04:58, May 18, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.09 (Adapted Stein & Brown method) Melting Pt (deg C): 123.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-006 (Modified Grain method) Subcooled liquid VP: 4.63E-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): 0.9925 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3828 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 : 1.27E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.760E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -5.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2576 Biowin2 (Non-Linear Model) : 0.0044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1510 (months ) Biowin4 (Primary Survey Model) : 3.0950 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0958 Biowin6 (MITI Non-Linear Model): 0.0169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2708 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): 0.00617 Pa (4.63E-005 mm Hg) Log Koa (Koawin est ): 10.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000486 Octanol/air (Koa) model: 0.00422 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0173 Mackay model : 0.0374 Octanol/air (Koa) model: 0.252 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.2799 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 24.9399 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.761 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.146 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): 0.0273 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9614 Log Koc: 3.983 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 = 2.269 (BCF = 185.7) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 1.27E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7677 hours (319.9 days) Half-Life from Model Lake : 8.388E+004 hours (3495 days) Removal In Wastewater Treatment: Total removal: 76.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 0.12 8 1000 Water 8.57 1.44e+003 1000 Soil 67.9 2.88e+003 1000 Sediment 23.4 1.3e+004 0 Persistence Time: 2.36e+003 hr
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