Try beta.chemspider
- Double-bond stereo
(2E)-1-(2,4-Dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-propen-1-one
COc1ccc(c(c1)OC)C(=O)/C=C/c2ccc(c(c2)OC)OC
InChI=1S/C19H20O5/c1-21-14-7-8-15(18(12-14)23-3)16(20)9-5-13-6-10-17(22-2)19(11-13)24-4/h5-12H,1-4H3/b9-5+
XKVLLUWABVOODQ-WEVVVXLNSA-N
CSID:4755731, http://www.chemspider.com/Chemical-Structure.4755731.html (accessed 05:49, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.31 (Adapted Stein & Brown method) Melting Pt (deg C): 161.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.47E-008 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 9.19 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9438 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 : 2.84E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.512E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -9.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1257 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2186 (months ) Biowin4 (Primary Survey Model) : 3.6602 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6972 Biowin6 (MITI Non-Linear Model): 0.5065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1183 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): 0.000252 Pa (1.89E-006 mm Hg) Log Koa (Koawin est ): 13.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0119 Octanol/air (Koa) model: 6.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.301 Mackay model : 0.488 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.0584 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 225.7184 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.569 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): 0.394 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.857E+004 Log Koc: 4.269 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 = 1.128 (BCF = 13.41) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 2.84E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.736E+008 hours (1.557E+007 days) Half-Life from Model Lake : 4.075E+009 hours (1.698E+008 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 2.11e-005 1.1 1000 Water 9.28 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.722 1.3e+004 0 Persistence Time: 2.82e+003 hr
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