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Ethyl 2-methyl-6-(trifluoromethyl)-1H-indole-3-carboxylate
CCOC(=O)c1c([nH]c2c1ccc(c2)C(F)(F)F)C
InChI=1S/C13H12F3NO2/c1-3-19-12(18)11-7(2)17-10-6-8(13(14,15)16)4-5-9(10)11/h4-6,17H,3H2,1-2H3
CXQSDPLGMPEWSM-UHFFFAOYSA-N
CSID:2035311, http://www.chemspider.com/Chemical-Structure.2035311.html (accessed 18:37, Apr 25, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.28 (Adapted Stein & Brown method) Melting Pt (deg C): 111.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-005 (Modified Grain method) Subcooled liquid VP: 0.000171 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): 8.54 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.011E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -5.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3268 Biowin2 (Non-Linear Model) : 0.1352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1522 (months ) Biowin4 (Primary Survey Model) : 3.3424 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4170 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2963 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): 0.0228 Pa (0.000171 mm Hg) Log Koa (Koawin est ): 9.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000132 Octanol/air (Koa) model: 0.000641 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00473 Mackay model : 0.0104 Octanol/air (Koa) model: 0.0488 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.7847 E-12 cm3/molecule-sec Half-Life = 0.723 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.681 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.037E+004 Log Koc: 4.016 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.296 (BCF = 197.9) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 7.27E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.327E+004 hours (552.7 days) Half-Life from Model Lake : 1.448E+005 hours (6035 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 0.18 17.4 1000 Water 10.9 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 2.5 1.3e+004 0 Persistence Time: 2.17e+003 hr
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