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- Charge
- Double-bond stereo
{4-[(1E)-3-(2,4-Dichlorophenyl)-3-oxo-1-propen-1-yl]phenoxy}acetate
O=C(c1ccc(Cl)cc1Cl)\C=C\c2ccc(OCC([O-])=O)cc2
InChI=1S/C17H12Cl2O4/c18-12-4-7-14(15(19)9-12)16(20)8-3-11-1-5-13(6-2-11)23-10-17(21)22/h1-9H,10H2,(H,21,22)/p-1/b8-3+
SAEWFCHLBHDAKU-FPYGCLRLSA-M
CSID:6291977, http://www.chemspider.com/Chemical-Structure.6291977.html (accessed 02:07, Jul 6, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.18 (Adapted Stein & Brown method) Melting Pt (deg C): 201.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-009 (Modified Grain method) Subcooled liquid VP: 1.16E-007 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): 3.337 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6074 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.229E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -10.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4269 Biowin2 (Non-Linear Model) : 0.0274 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2939 (weeks-months) Biowin4 (Primary Survey Model) : 3.4508 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2932 Biowin6 (MITI Non-Linear Model): 0.0313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7846 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): 1.55E-005 Pa (1.16E-007 mm Hg) Log Koa (Koawin est ): 15.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.194 Octanol/air (Koa) model: 289 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.875 Mackay model : 0.939 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.6298 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 48.2898 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.813 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.658 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): 0.907 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 638.2 Log Koc: 2.805 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 = 0.500 (BCF = 3.162) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 3.96E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.771E+009 hours (1.154E+008 days) Half-Life from Model Lake : 3.023E+010 hours (1.259E+009 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 3.12e-005 4.63 1000 Water 10.5 900 1000 Soil 84.7 1.8e+003 1000 Sediment 4.75 8.1e+003 0 Persistence Time: 1.93e+003 hr
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