2-[(2-Acetoxybenzoyl)oxy]-3-phenylpropanoic acid
CC(=O)Oc1ccccc1C(=O)OC(Cc2ccccc2)C(=O)O
InChI=1S/C18H16O6/c1-12(19)23-15-10-6-5-9-14(15)18(22)24-16(17(20)21)11-13-7-3-2-4-8-13/h2-10,16H,11H2,1H3,(H,20,21)
SJISLAAEQHZMML-UHFFFAOYSA-N
CSID:117602, http://www.chemspider.com/Chemical-Structure.117602.html (accessed 18:02, Apr 18, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.69 (Adapted Stein & Brown method) Melting Pt (deg C): 157.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-008 (Modified Grain method) Subcooled liquid VP: 8.85E-007 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): 83.54 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 156.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.037E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -10.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1950 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0658 (weeks ) Biowin4 (Primary Survey Model) : 4.1539 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5720 Biowin6 (MITI Non-Linear Model): 0.4877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3587 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): 0.000118 Pa (8.85E-007 mm Hg) Log Koa (Koawin est ): 12.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0254 Octanol/air (Koa) model: 1.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.479 Mackay model : 0.67 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.2526 E-12 cm3/molecule-sec Half-Life = 0.951 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.406 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 225.3 Log Koc: 2.353 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.334E+000 L/mol-sec Kb Half-Life at pH 8: 6.012 days Kb Half-Life at pH 7: 60.124 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 2.36E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.495E+008 hours (1.873E+007 days) Half-Life from Model Lake : 4.904E+009 hours (2.043E+008 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 8.93e-005 22.8 1000 Water 17.4 360 1000 Soil 82.4 720 1000 Sediment 0.202 3.24e+003 0 Persistence Time: 768 hr
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