3-{2-[Ethyl(methyl)amino]ethyl}-1H-indol-4-ol
CCN(C)CCc1c[nH]c2c1c(ccc2)O
InChI=1S/C13H18N2O/c1-3-15(2)8-7-10-9-14-11-5-4-6-12(16)13(10)11/h4-6,9,14,16H,3,7-8H2,1-2H3
ORWQBKPSGDRPPA-UHFFFAOYSA-N
CSID:10513072, http://www.chemspider.com/Chemical-Structure.10513072.html (accessed 12:13, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.42 (Adapted Stein & Brown method) Melting Pt (deg C): 134.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.97E-007 (Modified Grain method) Subcooled liquid VP: 8.72E-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): 2.918e+004 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9550.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.89E-014 atm-m3/mole Group Method: 1.77E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.861E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -11.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6088 Biowin2 (Non-Linear Model) : 0.3040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4435 (weeks-months) Biowin4 (Primary Survey Model) : 3.2159 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1189 Biowin6 (MITI Non-Linear Model): 0.0535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7687 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): 0.00116 Pa (8.72E-006 mm Hg) Log Koa (Koawin est ): 13.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00258 Octanol/air (Koa) model: 6.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0853 Mackay model : 0.171 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.0911 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.732 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.267E+004 Log Koc: 4.355 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 = 0.805 (BCF = 6.378) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 1.77E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.887E+009 hours (2.036E+008 days) Half-Life from Model Lake : 5.332E+010 hours (2.221E+009 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 1.92e-006 0.891 1000 Water 24 900 1000 Soil 76 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.4e+003 hr
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