- 1 of 1 defined stereocentres
(1S)-1-Amino-2-(1H-indol-3-yl)ethanol
c1ccc2c(c1)c(c[nH]2)C[C@@H](N)O
InChI=1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1
WNWJSYYPDDQIQV-JTQLQIEISA-N
CSID:20163058, http://www.chemspider.com/Chemical-Structure.20163058.html (accessed 01:51, Apr 20, 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) = 0.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.97 (Adapted Stein & Brown method) Melting Pt (deg C): 121.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-007 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 4.96e+005 log Kow used: 0.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0294e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.74E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.795E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.08 (KowWin est) Log Kaw used: -11.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0309 Biowin2 (Non-Linear Model) : 0.9648 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9193 (weeks ) Biowin4 (Primary Survey Model) : 3.6977 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3170 Biowin6 (MITI Non-Linear Model): 0.1876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3813 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): 0.000469 Pa (3.52E-006 mm Hg) Log Koa (Koawin est ): 11.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00639 Octanol/air (Koa) model: 0.0741 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.188 Mackay model : 0.338 Octanol/air (Koa) model: 0.856 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 299.9596 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.674 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 206.2 Log Koc: 2.314 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: 0.08 (estimated) Volatilization from Water: Henry LC: 9.74E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.98E+009 hours (3.325E+008 days) Half-Life from Model Lake : 8.705E+010 hours (3.627E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.87e-006 0.856 1000 Water 38.4 360 1000 Soil 61.6 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 583 hr
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