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Ethyl 1H-indole-2-carboxylate
CCOC(=O)c1cc2ccccc2[nH]1
InChI=1S/C11H11NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-7,12H,2H2,1H3
QQXQAEWRSVZPJM-UHFFFAOYSA-N
CSID:65903, http://www.chemspider.com/Chemical-Structure.65903.html (accessed 18:53, 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) = 2.38 Log Kow (Exper. database match) = 3.22 Exper. Ref: Yamagami,C et al. (1994) 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): 4.37E-005 (Modified Grain method) MP (exp database): 122-125 deg C 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): 88.22 log Kow used: 3.22 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 394.26 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.58E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.233E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (exp database) Log Kaw used: -6.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8316 Biowin2 (Non-Linear Model) : 0.9879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9212 (weeks ) Biowin4 (Primary Survey Model) : 3.8037 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5839 Biowin6 (MITI Non-Linear Model): 0.6362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4772 Ready Biodegradability Prediction: YES 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 ): 9.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.6E-005 Octanol/air (Koa) model: 0.00132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00202 Mackay model : 0.00446 Octanol/air (Koa) model: 0.0952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.4446 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.495 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 : 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 = 1.779 (BCF = 60.17) log Kow used: 3.22 (expkow database) Volatilization from Water: Henry LC: 7.58E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.063E+005 hours (4427 days) Half-Life from Model Lake : 1.159E+006 hours (4.83E+004 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.103 4.99 1000 Water 18.3 360 1000 Soil 81.1 720 1000 Sediment 0.465 3.24e+003 0 Persistence Time: 680 hr
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