Try beta.chemspider
2,3,4-Tris(benzoyloxy)butanoic acid
c1ccc(cc1)C(=O)OCC(C(C(=O)O)OC(=O)c2ccccc2)OC(=O)c3ccccc3
InChI=1S/C25H20O8/c26-22(27)21(33-25(30)19-14-8-3-9-15-19)20(32-24(29)18-12-6-2-7-13-18)16-31-23(28)17-10-4-1-5-11-17/h1-15,20-21H,16H2,(H,26,27)
XLTMIUNSGWQXCB-UHFFFAOYSA-N
CSID:224431, http://www.chemspider.com/Chemical-Structure.224431.html (accessed 01:35, Jul 8, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.63 (Adapted Stein & Brown method) Melting Pt (deg C): 229.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.09E-012 (Modified Grain method) Subcooled liquid VP: 1.11E-009 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): 1.737 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.15E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.408E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -13.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5136 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0595 (weeks ) Biowin4 (Primary Survey Model) : 4.2879 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6618 Biowin6 (MITI Non-Linear Model): 0.5213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4558 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): 1.48E-007 Pa (1.11E-009 mm Hg) Log Koa (Koawin est ): 17.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.3 Octanol/air (Koa) model: 6.82E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.1028 E-12 cm3/molecule-sec Half-Life = 0.758 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.101 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.451E+004 Log Koc: 4.736 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.390E-001 L/mol-sec Kb Half-Life at pH 8: 57.712 days Kb Half-Life at pH 7: 1.580 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 7.15E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.734E+012 hours (7.225E+010 days) Half-Life from Model Lake : 1.892E+013 hours (7.882E+011 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 1.49e-005 18.2 1000 Water 15.7 360 1000 Soil 82.6 720 1000 Sediment 1.65 3.24e+003 0 Persistence Time: 794 hr
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