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Ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
CCOC(=O)c1c([nH]c2c1cc(cc2)O)C
InChI=1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-6,13-14H,3H2,1-2H3
BSNHKSUAAMJXBB-UHFFFAOYSA-N
CSID:74071, http://www.chemspider.com/Chemical-Structure.74071.html (accessed 03:32, May 6, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.70 (Adapted Stein & Brown method) Melting Pt (deg C): 137.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-007 (Modified Grain method) Subcooled liquid VP: 7.16E-006 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): 1072 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3873.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.70E-013 atm-m3/mole Group Method: 1.54E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.399E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -10.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.899 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9878 Biowin2 (Non-Linear Model) : 0.9958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8364 (weeks ) Biowin4 (Primary Survey Model) : 3.7315 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5838 Biowin6 (MITI Non-Linear Model): 0.5616 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3770 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): 0.000955 Pa (7.16E-006 mm Hg) Log Koa (Koawin est ): 12.899 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00314 Octanol/air (Koa) model: 1.95 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.102 Mackay model : 0.201 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.9377 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2353 Log Koc: 3.372 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 = 1.185 (BCF = 15.31) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 1.54E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.629E+008 hours (2.346E+007 days) Half-Life from Model Lake : 6.141E+009 hours (2.559E+008 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 3.17e-005 1.27 1000 Water 19 360 1000 Soil 80.9 720 1000 Sediment 0.122 3.24e+003 0 Persistence Time: 750 hr
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