Try beta.chemspider
Methyl (3,4-dimethoxyphenyl)acetate
COc1ccc(cc1OC)CC(=O)OC
InChI=1S/C11H14O4/c1-13-9-5-4-8(6-10(9)14-2)7-11(12)15-3/h4-6H,7H2,1-3H3
DILOFCBIBDMHAY-UHFFFAOYSA-N
CSID:76848, http://www.chemspider.com/Chemical-Structure.76848.html (accessed 20:03, May 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 286.30 (Adapted Stein & Brown method) Melting Pt (deg C): 66.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00166 (Modified Grain method) Subcooled liquid VP: 0.00403 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): 1301 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 260.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.529E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -5.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1401 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6837 (weeks-months) Biowin4 (Primary Survey Model) : 3.8591 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7911 Biowin6 (MITI Non-Linear Model): 0.8632 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7172 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): 0.537 Pa (0.00403 mm Hg) Log Koa (Koawin est ): 7.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.58E-006 Octanol/air (Koa) model: 6.52E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000202 Mackay model : 0.000446 Octanol/air (Koa) model: 0.000521 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0195 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.887 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000324 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.45 Log Koc: 1.860 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.629 (BCF = 4.255) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 4.95E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.715E+004 hours (714.6 days) Half-Life from Model Lake : 1.872E+005 hours (7801 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.253 7.77 1000 Water 32.7 900 1000 Soil 67 1.8e+003 1000 Sediment 0.0965 8.1e+003 0 Persistence Time: 920 hr
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