Try beta.chemspider
2-Oxo-1,3-propanediyl bis(3,4,5-trimethoxybenzoate)
COc1cc(cc(c1OC)OC)C(=O)OCC(=O)COC(=O)c2cc(c(c(c2)OC)OC)OC
InChI=1S/C23H26O11/c1-27-16-7-13(8-17(28-2)20(16)31-5)22(25)33-11-15(24)12-34-23(26)14-9-18(29-3)21(32-6)19(10-14)30-4/h7-10H,11-12H2,1-6H3
OKKXWXFZXSNGBC-UHFFFAOYSA-N
CSID:3652928, http://www.chemspider.com/Chemical-Structure.3652928.html (accessed 14:45, Jun 14, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.83 (Adapted Stein & Brown method) Melting Pt (deg C): 224.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-011 (Modified Grain method) Subcooled liquid VP: 5.08E-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): 13.56 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1276 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-017 atm-m3/mole Group Method: 1.31E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.722E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -15.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6664 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0511 (months ) Biowin4 (Primary Survey Model) : 4.0559 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3995 Biowin6 (MITI Non-Linear Model): 0.9788 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0488 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.77E-007 Pa (5.08E-009 mm Hg) Log Koa (Koawin est ): 17.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.43 Octanol/air (Koa) model: 3.85E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.9470 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.284 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.416E+004 Log Koc: 4.151 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.181E+000 L/mol-sec Kb Half-Life at pH 8: 1.918 days Kb Half-Life at pH 7: 19.185 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.977 (BCF = 9.492) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 2.36E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.427E+013 hours (2.261E+012 days) Half-Life from Model Lake : 5.92E+014 hours (2.467E+013 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 4.03e-008 2.57 1000 Water 19.5 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 0.0979 1.3e+004 0 Persistence Time: 2.07e+003 hr
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