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Ethyl 5-hydroxy-1H-indole-2-carboxylate
CCOC(=O)c1cc2cc(ccc2[nH]1)O
InChI=1S/C11H11NO3/c1-2-15-11(14)10-6-7-5-8(13)3-4-9(7)12-10/h3-6,12-13H,2H2,1H3
WANAXLMRGYGCPC-UHFFFAOYSA-N
CSID:81871, http://www.chemspider.com/Chemical-Structure.81871.html (accessed 15:54, May 21, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.10 (Adapted Stein & Brown method) Melting Pt (deg C): 134.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-006 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 3723 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.88E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.196E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -10.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9398 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9423 (weeks ) Biowin4 (Primary Survey Model) : 3.8203 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5923 Biowin6 (MITI Non-Linear Model): 0.6143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6534 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): 0.00191 Pa (1.43E-005 mm Hg) Log Koa (Koawin est ): 12.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00157 Octanol/air (Koa) model: 0.605 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0538 Mackay model : 0.112 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.5894 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.888 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0828 (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 = 0.764 (BCF = 5.804) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 7.88E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.064E+009 hours (4.435E+007 days) Half-Life from Model Lake : 1.161E+010 hours (4.838E+008 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 1.64e-005 1.78 1000 Water 24 360 1000 Soil 76 720 1000 Sediment 0.0763 3.24e+003 0 Persistence Time: 698 hr
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