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Ethyl (6-bromo-1H-indol-3-yl)acetate
CCOC(=O)Cc1c[nH]c2c1ccc(c2)Br
InChI=1S/C12H12BrNO2/c1-2-16-12(15)5-8-7-14-11-6-9(13)3-4-10(8)11/h3-4,6-7,14H,2,5H2,1H3
DBEHTVLBNORKMZ-UHFFFAOYSA-N
CSID:17257789, http://www.chemspider.com/Chemical-Structure.17257789.html (accessed 11:44, May 11, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.57 (Adapted Stein & Brown method) Melting Pt (deg C): 131.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-006 (Modified Grain method) Subcooled liquid VP: 3.82E-005 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): 15.25 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.033E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -7.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7317 Biowin2 (Non-Linear Model) : 0.8788 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5050 (weeks-months) Biowin4 (Primary Survey Model) : 3.4476 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4103 Biowin6 (MITI Non-Linear Model): 0.2961 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4508 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): 0.00509 Pa (3.82E-005 mm Hg) Log Koa (Koawin est ): 10.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000589 Octanol/air (Koa) model: 0.0162 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0208 Mackay model : 0.045 Octanol/air (Koa) model: 0.564 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.5073 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.467 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0329 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2572 Log Koc: 3.410 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.013 (BCF = 103.1) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 1.23E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.995E+005 hours (3.331E+004 days) Half-Life from Model Lake : 8.722E+006 hours (3.634E+005 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.00868 2.93 1000 Water 12 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.913 8.1e+003 0 Persistence Time: 1.75e+003 hr
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