3-[2-(Diisopropylamino)ethyl]-1H-indol-4-ol
CC(C)N(CCc1c[nH]c2c1c(ccc2)O)C(C)C
InChI=1S/C16H24N2O/c1-11(2)18(12(3)4)9-8-13-10-17-14-6-5-7-15(19)16(13)14/h5-7,10-12,17,19H,8-9H2,1-4H3
KBRYKXCBGISXQV-UHFFFAOYSA-N
CSID:10579819, http://www.chemspider.com/Chemical-Structure.10579819.html (accessed 11:16, Nov 30, 2023)
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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.24 (Adapted Stein & Brown method) Melting Pt (deg C): 144.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-007 (Modified Grain method) Subcooled liquid VP: 2.49E-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): 1266 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 783.45 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 : 2.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.113E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -11.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.350 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5888 Biowin2 (Non-Linear Model) : 0.1937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3505 (weeks-months) Biowin4 (Primary Survey Model) : 3.1552 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1562 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2856 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): 0.000332 Pa (2.49E-006 mm Hg) Log Koa (Koawin est ): 14.350 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00904 Octanol/air (Koa) model: 55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.246 Mackay model : 0.42 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 314.7260 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.469 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.333 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.091E+005 Log Koc: 5.038 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 = 1.826 (BCF = 66.97) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 2.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.542E+009 hours (1.893E+008 days) Half-Life from Model Lake : 4.955E+010 hours (2.065E+009 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 2.17e-006 0.816 1000 Water 12 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.519 8.1e+003 0 Persistence Time: 1.82e+003 hr
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