Try beta.chemspider
3,4,5-Triacetoxybenzoic acid
CC(=O)Oc1cc(cc(c1OC(=O)C)OC(=O)C)C(=O)O
InChI=1S/C13H12O8/c1-6(14)19-10-4-9(13(17)18)5-11(20-7(2)15)12(10)21-8(3)16/h4-5H,1-3H3,(H,17,18)
BJCGLAAQSUGMKB-UHFFFAOYSA-N
CSID:85803, http://www.chemspider.com/Chemical-Structure.85803.html (accessed 13:58, Jul 7, 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) = 1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.29 (Adapted Stein & Brown method) Melting Pt (deg C): 141.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.42E-007 (Modified Grain method) Subcooled liquid VP: 8.18E-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): 917.5 log Kow used: 1.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5123.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.303E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.34 (KowWin est) Log Kaw used: -11.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3059 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0530 (weeks ) Biowin4 (Primary Survey Model) : 4.1150 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2567 Biowin6 (MITI Non-Linear Model): 0.9830 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1876 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): 0.00109 Pa (8.18E-006 mm Hg) Log Koa (Koawin est ): 12.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00275 Octanol/air (Koa) model: 0.695 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0904 Mackay model : 0.18 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0621 E-12 cm3/molecule-sec Half-Life = 10.071 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.135 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.87 Log Koc: 1.413 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.920E+001 L/mol-sec Kb Half-Life at pH 8: 10.029 hours Kb Half-Life at pH 7: 4.179 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.34 (estimated) Volatilization from Water: Henry LC: 1.89E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.332E+009 hours (2.222E+008 days) Half-Life from Model Lake : 5.817E+010 hours (2.424E+009 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 4.53e-006 242 1000 Water 31.1 360 1000 Soil 68.8 720 1000 Sediment 0.0687 3.24e+003 0 Persistence Time: 636 hr
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