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Ethyl 6-chloro-1H-indole-2-carboxylate
CCOC(=O)C1=CC2=C(N1)C=C(C=C2)Cl
InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-5-7-3-4-8(12)6-9(7)13-10/h3-6,13H,2H2,1H3
FSMZLIBWSAMADK-UHFFFAOYSA-N
CSID:5378079, http://www.chemspider.com/Chemical-Structure.5378079.html (accessed 10:03, May 9, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.96 (Adapted Stein & Brown method) Melting Pt (deg C): 110.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-005 (Modified Grain method) Subcooled liquid VP: 0.00014 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): 85.8 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94.737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.61E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.928E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -6.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.669 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6328 Biowin2 (Non-Linear Model) : 0.8695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6385 (weeks-months) Biowin4 (Primary Survey Model) : 3.5887 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4794 Biowin6 (MITI Non-Linear Model): 0.3155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1704 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): 0.0187 Pa (0.00014 mm Hg) Log Koa (Koawin est ): 9.669 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000161 Octanol/air (Koa) model: 0.00115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00577 Mackay model : 0.0127 Octanol/air (Koa) model: 0.0839 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.5264 E-12 cm3/molecule-sec Half-Life = 0.521 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.253 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1394 Log Koc: 3.144 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 = 1.630 (BCF = 42.63) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 5.61E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.561E+005 hours (6503 days) Half-Life from Model Lake : 1.703E+006 hours (7.095E+004 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 0.0394 12.5 1000 Water 13.3 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.323 8.1e+003 0 Persistence Time: 1.69e+003 hr
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