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Methyl 1H-indol-3-ylacetate
COC(=O)Cc1c[nH]c2c1cccc2
InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
KTHADMDGDNYQRX-UHFFFAOYSA-N
CSID:67279, http://www.chemspider.com/Chemical-Structure.67279.html (accessed 18:58, May 16, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.49 (Adapted Stein & Brown method) Melting Pt (deg C): 95.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.33E-005 (Modified Grain method) Subcooled liquid VP: 0.000402 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): 733.8 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 295.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.826E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -7.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8863 Biowin2 (Non-Linear Model) : 0.9932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8464 (weeks ) Biowin4 (Primary Survey Model) : 3.7352 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4788 Biowin6 (MITI Non-Linear Model): 0.5012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3294 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): 0.0536 Pa (0.000402 mm Hg) Log Koa (Koawin est ): 9.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.6E-005 Octanol/air (Koa) model: 0.000356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00202 Mackay model : 0.00446 Octanol/air (Koa) model: 0.0277 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.5071 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00324 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 860.9 Log Koc: 2.935 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.950 (BCF = 8.91) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 2.33E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.457E+005 hours (1.44E+004 days) Half-Life from Model Lake : 3.771E+006 hours (1.571E+005 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.0335 1.28 1000 Water 23.4 360 1000 Soil 76.4 720 1000 Sediment 0.0974 3.24e+003 0 Persistence Time: 623 hr
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