- 1 of 1 defined stereocentres
(2R)-1-[(2-Methyl-1H-indol-4-yl)oxy]-3-[(2-methyl-2-propanyl)amino]-2-propanol
Cc1cc2c([nH]1)cccc2OC[C@@H](CNC(C)(C)C)O
InChI=1S/C16H24N2O2/c1-11-8-13-14(18-11)6-5-7-15(13)20-10-12(19)9-17-16(2,3)4/h5-8,12,17-19H,9-10H2,1-4H3/t12-/m1/s1
BGQHPLYSXBZMQG-GFCCVEGCSA-N
CSID:1230277, http://www.chemspider.com/Chemical-Structure.1230277.html (accessed 10:49, Mar 28, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.97 (Adapted Stein & Brown method) Melting Pt (deg C): 159.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-009 (Modified Grain method) Subcooled liquid VP: 5.86E-008 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): 1295 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3674.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.852E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -13.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9312 Biowin2 (Non-Linear Model) : 0.9179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4277 (weeks-months) Biowin4 (Primary Survey Model) : 3.4769 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4709 Biowin6 (MITI Non-Linear Model): 0.1968 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1162 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): 7.81E-006 Pa (5.86E-008 mm Hg) Log Koa (Koawin est ): 15.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.384 Octanol/air (Koa) model: 920 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.7422 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.397 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1527 Log Koc: 3.184 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 = 0.563 (BCF = 3.653) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 1.97E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.941E+011 hours (2.059E+010 days) Half-Life from Model Lake : 5.39E+012 hours (2.246E+011 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 2.98e-007 0.88 1000 Water 16.2 900 1000 Soil 83.6 1.8e+003 1000 Sediment 0.128 8.1e+003 0 Persistence Time: 1.64e+003 hr
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