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- Double-bond stereo
(2E)-1-(2,4-Dichlorophenyl)-3-[4-(dimethylamino)phenyl]-2-propen-1-one
CN(C)C1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)Cl)Cl
InChI=1S/C17H15Cl2NO/c1-20(2)14-7-3-12(4-8-14)5-10-17(21)15-9-6-13(18)11-16(15)19/h3-11H,1-2H3/b10-5+
ZBYHXBFCMREVHF-BJMVGYQFSA-N
CSID:9035463, http://www.chemspider.com/Chemical-Structure.9035463.html (accessed 14:08, Jul 7, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.57 (Adapted Stein & Brown method) Melting Pt (deg C): 150.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-007 (Modified Grain method) Subcooled liquid VP: 6.81E-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): 0.3929 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2831 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 : 2.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.861E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -7.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0318 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8010 (months ) Biowin4 (Primary Survey Model) : 2.7448 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1245 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4094 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): 0.000908 Pa (6.81E-006 mm Hg) Log Koa (Koawin est ): 12.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0033 Octanol/air (Koa) model: 0.392 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.107 Mackay model : 0.209 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.2696 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 224.9296 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.577 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.571 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): 0.158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4479 Log Koc: 3.651 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 = 2.406 (BCF = 254.4) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 2.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.187E+005 hours (2.161E+004 days) Half-Life from Model Lake : 5.658E+006 hours (2.358E+005 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 0.00621 1.11 1000 Water 6.35 1.44e+003 1000 Soil 68.5 2.88e+003 1000 Sediment 25.1 1.3e+004 0 Persistence Time: 3.16e+003 hr
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