Try beta.chemspider
- Double-bond stereo
(2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-2-propen-1-one
COc1cc(c(c(c1)OC)C(=O)/C=C/c2cc(c(cc2OC)OC)OC)O
InChI=1S/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3/b7-6+
VHCQVGQULWFQTM-VOTSOKGWSA-N
CSID:4761004, http://www.chemspider.com/Chemical-Structure.4761004.html (accessed 07:49, Aug 7, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.80 (Adapted Stein & Brown method) Melting Pt (deg C): 205.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-010 (Modified Grain method) Subcooled liquid VP: 9.29E-009 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): 8.763 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.643 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 : 2.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.409E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -12.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3515 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1151 (months ) Biowin4 (Primary Survey Model) : 3.7106 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8037 Biowin6 (MITI Non-Linear Model): 0.5714 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4884 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): 1.24E-006 Pa (9.29E-009 mm Hg) Log Koa (Koawin est ): 15.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42 Octanol/air (Koa) model: 1.89E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.0280 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 226.6880 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.573 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.566 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): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.806E+004 Log Koc: 4.991 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 = 1.418 (BCF = 26.2) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 2.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.149E+010 hours (2.146E+009 days) Half-Life from Model Lake : 5.617E+011 hours (2.341E+010 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 1.35e-005 1.1 1000 Water 8.7 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.76 1.3e+004 0 Persistence Time: 2.89e+003 hr
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