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2-(2,3-Dihydro-1H-indol-1-yl)ethanamine
c1ccc2c(c1)CCN2CCN
InChI=1S/C10H14N2/c11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-4H,5-8,11H2
HNLHKBSAQALACU-UHFFFAOYSA-N
CSID:914931, http://www.chemspider.com/Chemical-Structure.914931.html (accessed 17:43, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.48 (Adapted Stein & Brown method) Melting Pt (deg C): 69.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00373 (Modified Grain method) Subcooled liquid VP: 0.00971 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): 2.785e+004 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.69E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.859E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -6.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.263 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6735 Biowin2 (Non-Linear Model) : 0.5422 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months) Biowin4 (Primary Survey Model) : 3.3004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2737 Biowin6 (MITI Non-Linear Model): 0.1382 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6330 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): 1.29 Pa (0.00971 mm Hg) Log Koa (Koawin est ): 8.263 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32E-006 Octanol/air (Koa) model: 4.5E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.37E-005 Mackay model : 0.000185 Octanol/air (Koa) model: 0.00359 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.4911 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.562 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000135 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 415.9 Log Koc: 2.619 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 = 0.552 (BCF = 3.562) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 5.69E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.311E+005 hours (5461 days) Half-Life from Model Lake : 1.43E+006 hours (5.958E+004 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.034 1.12 1000 Water 33.9 900 1000 Soil 66 1.8e+003 1000 Sediment 0.0928 8.1e+003 0 Persistence Time: 938 hr
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