Diethyl (3,4,5-trimethoxybenzoyl)malonate
CCOC(=O)C(C(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)OCC
InChI=1S/C17H22O8/c1-6-24-16(19)13(17(20)25-7-2)14(18)10-8-11(21-3)15(23-5)12(9-10)22-4/h8-9,13H,6-7H2,1-5H3
FJBSMQDCNWGUEC-UHFFFAOYSA-N
CSID:73999, http://www.chemspider.com/Chemical-Structure.73999.html (accessed 20:53, Apr 19, 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.53 (Adapted Stein & Brown method) Melting Pt (deg C): 124.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.76E-007 (Modified Grain method) Subcooled liquid VP: 7.63E-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): 579 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 319.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.249E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -12.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3298 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4997 (weeks-months) Biowin4 (Primary Survey Model) : 4.0035 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1155 Biowin6 (MITI Non-Linear Model): 0.9563 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6194 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): 0.00102 Pa (7.63E-006 mm Hg) Log Koa (Koawin est ): 13.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00295 Octanol/air (Koa) model: 4.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0963 Mackay model : 0.191 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.4209 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.389 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.28 Log Koc: 1.821 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.742E-002 L/mol-sec Kb Half-Life at pH 8: 91.760 days Kb Half-Life at pH 7: 2.512 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.636 (BCF = 0.2314) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 2.03E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.429E+010 hours (2.262E+009 days) Half-Life from Model Lake : 5.923E+011 hours (2.468E+010 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 2.85e-007 2.78 1000 Water 38.5 900 1000 Soil 61.4 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.09e+003 hr
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