Try beta.chemspider
1,3-Benzodioxol-5-yl (3,4,5-trimethoxyphenyl)acetate
COc1cc(cc(c1OC)OC)CC(=O)Oc2ccc3c(c2)OCO3
InChI=1S/C18H18O7/c1-20-15-6-11(7-16(21-2)18(15)22-3)8-17(19)25-12-4-5-13-14(9-12)24-10-23-13/h4-7,9H,8,10H2,1-3H3
OZRNTTZZIFBSIE-UHFFFAOYSA-N
CSID:1788736, http://www.chemspider.com/Chemical-Structure.1788736.html (accessed 05:18, Jun 13, 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) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.98 (Adapted Stein & Brown method) Melting Pt (deg C): 175.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-008 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 351.1 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81.504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.660E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -8.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5125 Biowin2 (Non-Linear Model) : 0.9330 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3075 (weeks-months) Biowin4 (Primary Survey Model) : 3.7204 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6144 Biowin6 (MITI Non-Linear Model): 0.3150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1355 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): 0.000173 Pa (1.3E-006 mm Hg) Log Koa (Koawin est ): 9.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0173 Octanol/air (Koa) model: 0.000832 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.385 Mackay model : 0.581 Octanol/air (Koa) model: 0.0624 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 476.5539 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.160 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 54.59 Log Koc: 1.737 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.628E-001 L/mol-sec Kb Half-Life at pH 8: 30.527 days Kb Half-Life at pH 7: 305.269 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.444 (BCF = 2.779) log Kow used: 1.49 (estimated) Volatilization from Water: Henry LC: 2.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.886E+006 hours (2.036E+005 days) Half-Life from Model Lake : 5.33E+007 hours (2.221E+006 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.00409 0.489 1000 Water 34 900 1000 Soil 65.9 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.09e+003 hr
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