2-{[4-(Methoxycarbonyl)benzyl]amino}-2-oxoethyl 2,3,4-trimethoxybenzoate
COc1ccc(c(c1OC)OC)C(=O)OCC(=O)NCc2ccc(cc2)C(=O)OC
InChI=1S/C21H23NO8/c1-26-16-10-9-15(18(27-2)19(16)28-3)21(25)30-12-17(23)22-11-13-5-7-14(8-6-13)20(24)29-4/h5-10H,11-12H2,1-4H3,(H,22,23)
BUQOCVQDBKULPZ-UHFFFAOYSA-N
CSID:1762510, http://www.chemspider.com/Chemical-Structure.1762510.html (accessed 12:14, Mar 28, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.04 (Adapted Stein & Brown method) Melting Pt (deg C): 232.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-011 (Modified Grain method) Subcooled liquid VP: 2.2E-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): 62.36 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 139.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.82E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.127E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -15.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5031 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3286 (weeks-months) Biowin4 (Primary Survey Model) : 4.1402 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9148 Biowin6 (MITI Non-Linear Model): 0.7900 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2737 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): 2.93E-007 Pa (2.2E-009 mm Hg) Log Koa (Koawin est ): 17.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.2 Octanol/air (Koa) model: 4.82E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.0295 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.584 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2906 Log Koc: 3.463 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.054E-001 L/mol-sec Kb Half-Life at pH 8: 39.053 days Kb Half-Life at pH 7: 1.069 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.727 (BCF = 5.336) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 8.82E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.356E+014 hours (5.651E+012 days) Half-Life from Model Lake : 1.48E+015 hours (6.165E+013 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 5.56e-008 3.17 1000 Water 25.9 900 1000 Soil 74 1.8e+003 1000 Sediment 0.0851 8.1e+003 0 Persistence Time: 1.35e+003 hr
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