Try beta.chemspider
(5-Hydroxy-1H-indol-3-yl)acetic acid
c1cc2c(cc1O)c(c[nH]2)CC(=O)O
InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
DUUGKQCEGZLZNO-UHFFFAOYSA-N
CSID:1760, http://www.chemspider.com/Chemical-Structure.1760.html (accessed 10:15, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.16 (Adapted Stein & Brown method) Melting Pt (deg C): 164.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.68E-008 (Modified Grain method) MP (exp database): 162 dec deg C Subcooled liquid VP: 1.96E-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): 6.282e+004 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71691 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.56E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.075E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -13.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8997 Biowin2 (Non-Linear Model) : 0.9185 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1228 (weeks ) Biowin4 (Primary Survey Model) : 3.9286 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3659 Biowin6 (MITI Non-Linear Model): 0.2661 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6001 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): 0.000261 Pa (1.96E-006 mm Hg) Log Koa (Koawin est ): 14.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0115 Octanol/air (Koa) model: 81.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.293 Mackay model : 0.479 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.3605 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 260.6 Log Koc: 2.416 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 7.56E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.071E+012 hours (4.462E+010 days) Half-Life from Model Lake : 1.168E+013 hours (4.867E+011 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 2.51e-008 1.27 1000 Water 34.5 360 1000 Soil 65.4 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 610 hr
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