Methyl 4-acetylbenzoate
CC(=O)c1ccc(cc1)C(=O)OC
InChI=1S/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3
QNTSFZXGLAHYLC-UHFFFAOYSA-N
CSID:121635, http://www.chemspider.com/Chemical-Structure.121635.html (accessed 13:28, Dec 7, 2023)
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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.30 (Adapted Stein & Brown method) Melting Pt (deg C): 51.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00586 (Modified Grain method) Subcooled liquid VP: 0.0103 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): 2892 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13651 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.32E-008 atm-m3/mole Group Method: 3.70E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.751E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -5.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8437 Biowin2 (Non-Linear Model) : 0.9838 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9231 (weeks ) Biowin4 (Primary Survey Model) : 3.7974 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6772 Biowin6 (MITI Non-Linear Model): 0.7651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0752 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): 1.37 Pa (0.0103 mm Hg) Log Koa (Koawin est ): 7.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E-006 Octanol/air (Koa) model: 3.08E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.89E-005 Mackay model : 0.000175 Octanol/air (Koa) model: 0.000246 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7127 E-12 cm3/molecule-sec Half-Life = 15.007 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.65 Log Koc: 1.335 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.880E-001 L/mol-sec Kb Half-Life at pH 8: 20.677 days Kb Half-Life at pH 7: 206.768 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.378 (BCF = 0.4186) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 3.7E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.112E+004 hours (880.2 days) Half-Life from Model Lake : 2.306E+005 hours (9607 days) Removal In Wastewater Treatment: Total removal: 1.98 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 0.698 360 1000 Water 29.8 360 1000 Soil 69.5 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 616 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight