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2-Methoxyethyl 5-[(1-methoxy-1-oxo-2-propanyl)oxy]-1,2-dimethyl-1H-indole-3-carboxylate
Cc1c(c2cc(ccc2n1C)OC(C)C(=O)OC)C(=O)OCCOC
InChI=1S/C18H23NO6/c1-11-16(18(21)24-9-8-22-4)14-10-13(6-7-15(14)19(11)3)25-12(2)17(20)23-5/h6-7,10,12H,8-9H2,1-5H3
SXWQZAGXIMQHNT-UHFFFAOYSA-N
CSID:4152322, http://www.chemspider.com/Chemical-Structure.4152322.html (accessed 13:35, May 21, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.81 (Adapted Stein & Brown method) Melting Pt (deg C): 144.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-007 (Modified Grain method) Subcooled liquid VP: 3.23E-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): 28.05 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 141.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.294E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -9.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7688 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5659 (weeks-months) Biowin4 (Primary Survey Model) : 3.8004 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6728 Biowin6 (MITI Non-Linear Model): 0.5129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0103 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): 0.000431 Pa (3.23E-006 mm Hg) Log Koa (Koawin est ): 12.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00697 Octanol/air (Koa) model: 1.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.201 Mackay model : 0.358 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.0009 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.600 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 266.6 Log Koc: 2.426 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.089E-001 L/mol-sec Kb Half-Life at pH 8: 38.403 days Kb Half-Life at pH 7: 1.051 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.417 (BCF = 26.12) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 2.76E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.965E+008 hours (1.652E+007 days) Half-Life from Model Lake : 4.326E+009 hours (1.802E+008 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 2.83e-005 1.2 1000 Water 14.1 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.187 8.1e+003 0 Persistence Time: 1.73e+003 hr
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