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2,3-Bis[(2-methoxybenzoyl)oxy]succinic acid
O=C(O)C(OC(=O)c1ccccc1OC)C(OC(=O)c2ccccc2OC)C(=O)O
InChI=1S/C20H18O10/c1-27-13-9-5-3-7-11(13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-8-4-6-10-14(12)28-2/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)
MPIXIVGXKMJABD-UHFFFAOYSA-N
CSID:8377635, http://www.chemspider.com/Chemical-Structure.8377635.html (accessed 06:04, Jun 1, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.84 (Adapted Stein & Brown method) Melting Pt (deg C): 236.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.27E-012 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 2.026 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 303.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.975E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -17.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.114 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): 3.1680 (weeks ) Biowin4 (Primary Survey Model) : 4.6274 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8730 Biowin6 (MITI Non-Linear Model): 0.7418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6551 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): 1.85E-007 Pa (1.39E-009 mm Hg) Log Koa (Koawin est ): 21.114 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.2 Octanol/air (Koa) model: 3.19E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.6319 E-12 cm3/molecule-sec Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.695 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 : 370.3 Log Koc: 2.569 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.676E-002 L/mol-sec Kb Half-Life at pH 8: 141.336 days Kb Half-Life at pH 7: 3.870 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 2.11E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.676E+015 hours (2.365E+014 days) Half-Life from Model Lake : 6.191E+016 hours (2.58E+015 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 3.63e-009 5.39 1000 Water 15.6 360 1000 Soil 82.2 720 1000 Sediment 2.21 3.24e+003 0 Persistence Time: 799 hr
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