- Double-bond stereo
(2E)-3-(2,4-Dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)-2-propen-1-one
COc1ccc(c(c1)O)C(=O)/C=C/c2ccc(cc2OC)OC
InChI=1S/C18H18O5/c1-21-13-7-8-15(17(20)10-13)16(19)9-5-12-4-6-14(22-2)11-18(12)23-3/h4-11,20H,1-3H3/b9-5+
ZTIPWOFLPVWZDX-WEVVVXLNSA-N
CSID:4741363, http://www.chemspider.com/Chemical-Structure.4741363.html (accessed 14:08, Sep 21, 2023)
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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.50 (Adapted Stein & Brown method) Melting Pt (deg C): 180.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-009 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 10.02 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.4 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 : 6.28E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.775E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -9.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1163 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3641 (weeks-months) Biowin4 (Primary Survey Model) : 3.6430 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6076 Biowin6 (MITI Non-Linear Model): 0.3958 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1006 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): 2.36E-005 Pa (1.77E-007 mm Hg) Log Koa (Koawin est ): 13.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.127 Octanol/air (Koa) model: 15.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.821 Mackay model : 0.91 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.3688 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 225.0288 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.577 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.570 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): 0.866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9609 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 = 1.692 (BCF = 49.17) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 6.28E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.653E+008 hours (6.887E+006 days) Half-Life from Model Lake : 1.803E+009 hours (7.513E+007 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.000316 1.11 1000 Water 10.7 900 1000 Soil 85.3 1.8e+003 1000 Sediment 4.02 8.1e+003 0 Persistence Time: 1.91e+003 hr
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