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Ethyl 2,5-dimethyl-4-{[(2,4,5-trimethoxybenzoyl)oxy]acetyl}-1H-pyrrole-3-carboxylate
CCOC(=O)c1c([nH]c(c1C(=O)COC(=O)c2cc(c(cc2OC)OC)OC)C)C
InChI=1S/C21H25NO8/c1-7-29-21(25)19-12(3)22-11(2)18(19)14(23)10-30-20(24)13-8-16(27-5)17(28-6)9-15(13)26-4/h8-9,22H,7,10H2,1-6H3
MJKMRMOYZVSPCW-UHFFFAOYSA-N
CSID:1766924, http://www.chemspider.com/Chemical-Structure.1766924.html (accessed 03:24, Jul 4, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.56 (Adapted Stein & Brown method) Melting Pt (deg C): 210.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-010 (Modified Grain method) Subcooled liquid VP: 2.1E-008 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): 11.42 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.165 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-016 atm-m3/mole Group Method: 7.92E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.097E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -14.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4081 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2062 (months ) Biowin4 (Primary Survey Model) : 3.7726 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0551 Biowin6 (MITI Non-Linear Model): 0.8702 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1212 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): 2.8E-006 Pa (2.1E-008 mm Hg) Log Koa (Koawin est ): 17.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07 Octanol/air (Koa) model: 2.53E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.5433 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.624 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1161 Log Koc: 3.065 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.208E+000 L/mol-sec Kb Half-Life at pH 8: 6.640 days Kb Half-Life at pH 7: 66.404 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.540 (BCF = 3.471) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 1.19E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.008E+013 hours (4.198E+011 days) Half-Life from Model Lake : 1.099E+014 hours (4.58E+012 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 3.83e-008 1.25 1000 Water 12.6 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 0.162 1.3e+004 0 Persistence Time: 2.52e+003 hr
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