Try beta.chemspider
- Double-bond stereo
(2E)-1-(1,3-Benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one
COc1cc(cc(c1OC)OC)/C=C/C(=O)c2ccc3c(c2)OCO3
InChI=1S/C19H18O6/c1-21-17-8-12(9-18(22-2)19(17)23-3)4-6-14(20)13-5-7-15-16(10-13)25-11-24-15/h4-10H,11H2,1-3H3/b6-4+
UDHVYWAGOFBWLU-GQCTYLIASA-N
CSID:4845255, http://www.chemspider.com/Chemical-Structure.4845255.html (accessed 07:05, May 8, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.07 (Adapted Stein & Brown method) Melting Pt (deg C): 185.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-008 (Modified Grain method) Subcooled liquid VP: 5.18E-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): 12.01 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35115 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 : 5.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.088E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -11.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2509 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1295 (months ) Biowin4 (Primary Survey Model) : 3.7172 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8620 Biowin6 (MITI Non-Linear Model): 0.7392 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3513 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): 6.91E-005 Pa (5.18E-007 mm Hg) Log Koa (Koawin est ): 14.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0434 Octanol/air (Koa) model: 183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.611 Mackay model : 0.777 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.4166 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 227.0766 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.572 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.565 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): 0.694 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.572E+004 Log Koc: 4.553 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 = 0.947 (BCF = 8.859) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 5.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.945E+010 hours (8.104E+008 days) Half-Life from Model Lake : 2.122E+011 hours (8.84E+009 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 8.63e-007 1.1 1000 Water 9.83 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.43 1.3e+004 0 Persistence Time: 2.76e+003 hr
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