Methyl (2-acetyl-3,5-dihydroxyphenyl)acetate
CC(=O)c1c(cc(cc1O)O)CC(=O)OC
InChI=1S/C11H12O5/c1-6(12)11-7(4-10(15)16-2)3-8(13)5-9(11)14/h3,5,13-14H,4H2,1-2H3
MDYCUZHBCOPWJQ-UHFFFAOYSA-N
CSID:21375362, http://www.chemspider.com/Chemical-Structure.21375362.html (accessed 21:42, Mar 28, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.02 (Adapted Stein & Brown method) Melting Pt (deg C): 137.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-007 (Modified Grain method) Subcooled liquid VP: 4.75E-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): 5581 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1463e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.840E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -10.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1081 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8593 (weeks ) Biowin4 (Primary Survey Model) : 3.7418 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5966 Biowin6 (MITI Non-Linear Model): 0.6139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3057 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000633 Pa (4.75E-006 mm Hg) Log Koa (Koawin est ): 12.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00474 Octanol/air (Koa) model: 0.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.146 Mackay model : 0.275 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.8891 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 106.9 Log Koc: 2.029 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 = -0.325 (BCF = 0.4733) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 3.51E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.498E+009 hours (1.041E+008 days) Half-Life from Model Lake : 2.725E+010 hours (1.135E+009 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 8.68e-006 1.28 1000 Water 28.1 360 1000 Soil 71.9 720 1000 Sediment 0.0698 3.24e+003 0 Persistence Time: 661 hr
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