Try beta.chemspider
- Double-bond stereo
(2E)-1-(3,5-Dichloro-2-hydroxyphenyl)-3-(2,4-dimethoxyphenyl)-2-propen-1-one
COc1ccc(c(c1)OC)/C=C/C(=O)c2cc(cc(c2O)Cl)Cl
InChI=1S/C17H14Cl2O4/c1-22-12-5-3-10(16(9-12)23-2)4-6-15(20)13-7-11(18)8-14(19)17(13)21/h3-9,21H,1-2H3/b6-4+
MRBNJDIFOAAKTG-GQCTYLIASA-N
CSID:4868260, http://www.chemspider.com/Chemical-Structure.4868260.html (accessed 06:35, Jun 1, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.23 (Adapted Stein & Brown method) Melting Pt (deg C): 189.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-009 (Modified Grain method) Subcooled liquid VP: 7.55E-008 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): 0.5454 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.092 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.210E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -8.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6010 Biowin2 (Non-Linear Model) : 0.2524 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9231 (months ) Biowin4 (Primary Survey Model) : 3.1792 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3004 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7069 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): 1.01E-005 Pa (7.55E-008 mm Hg) Log Koa (Koawin est ): 14.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.298 Octanol/air (Koa) model: 26.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.915 Mackay model : 0.96 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.5392 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 224.1992 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.579 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.572 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8222 Log Koc: 3.915 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 = 2.222 (BCF = 166.7) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 5.83E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.887E+007 hours (7.864E+005 days) Half-Life from Model Lake : 2.059E+008 hours (8.579E+006 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.00261 1.11 1000 Water 4.65 1.44e+003 1000 Soil 61.9 2.88e+003 1000 Sediment 33.4 1.3e+004 0 Persistence Time: 3.86e+003 hr
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