Try beta.chemspider
2-(2,5-Dimethoxyphenyl)-2-oxoethyl (3,4,5-trimethoxyphenyl)acetate
COc1ccc(c(c1)C(=O)COC(=O)Cc2cc(c(c(c2)OC)OC)OC)OC
InChI=1S/C21H24O8/c1-24-14-6-7-17(25-2)15(11-14)16(22)12-29-20(23)10-13-8-18(26-3)21(28-5)19(9-13)27-4/h6-9,11H,10,12H2,1-5H3
YTJQLXXOLQGWEJ-UHFFFAOYSA-N
CSID:1753370, http://www.chemspider.com/Chemical-Structure.1753370.html (accessed 23:08, May 6, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.17 (Adapted Stein & Brown method) Melting Pt (deg C): 205.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.52E-010 (Modified Grain method) Subcooled liquid VP: 6.88E-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): 17.49 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.67E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.592E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -12.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4502 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0577 (months ) Biowin4 (Primary Survey Model) : 3.7881 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9835 Biowin6 (MITI Non-Linear Model): 0.8515 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5353 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): 9.17E-006 Pa (6.88E-008 mm Hg) Log Koa (Koawin est ): 14.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.327 Octanol/air (Koa) model: 242 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.5583 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.624 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.605E+004 Log Koc: 4.205 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.349E+000 L/mol-sec Kb Half-Life at pH 8: 2.395 days Kb Half-Life at pH 7: 23.954 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.458 (BCF = 2.871) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 9.67E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.218E+011 hours (5.073E+009 days) Half-Life from Model Lake : 1.328E+012 hours (5.535E+010 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 9.98e-007 1.25 1000 Water 13.7 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 0.139 1.3e+004 0 Persistence Time: 2.44e+003 hr
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