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2-(1H-Indol-2-yl)ethanamine
c1ccc2c(c1)cc([nH]2)CCN
InChI=1S/C10H12N2/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h1-4,7,12H,5-6,11H2
WRAUXDQDRDJTKM-UHFFFAOYSA-N
CSID:388811, http://www.chemspider.com/Chemical-Structure.388811.html (accessed 16:17, Jul 27, 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) = 1.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.63 (Adapted Stein & Brown method) Melting Pt (deg C): 95.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000128 (Modified Grain method) Subcooled liquid VP: 0.000614 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): 5.769e+004 log Kow used: 1.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3739.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-010 atm-m3/mole Group Method: 8.68E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.677E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.27 (KowWin est) Log Kaw used: -8.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.535 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8798 Biowin2 (Non-Linear Model) : 0.9184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7947 (weeks ) Biowin4 (Primary Survey Model) : 3.5913 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3036 Biowin6 (MITI Non-Linear Model): 0.1856 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4404 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): 0.0819 Pa (0.000614 mm Hg) Log Koa (Koawin est ): 9.535 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66E-005 Octanol/air (Koa) model: 0.000841 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00132 Mackay model : 0.00292 Octanol/air (Koa) model: 0.0631 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.8328 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00212 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4320 Log Koc: 3.635 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 = 0.275 (BCF = 1.883) log Kow used: 1.27 (estimated) Volatilization from Water: Henry LC: 8.68E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.538E+006 hours (3.557E+005 days) Half-Life from Model Lake : 9.314E+007 hours (3.881E+006 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.00186 1.1 1000 Water 32.1 360 1000 Soil 67.9 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 624 hr
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