N-[2-(1H-Indol-3-yl)ethyl]-N-propyl-1-propanamine
CCCN(CCC)CCc1c[nH]c2c1cccc2
InChI=1S/C16H24N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h5-8,13,17H,3-4,9-12H2,1-2H3
BOOQTIHIKDDPRW-UHFFFAOYSA-N
CSID:5866, http://www.chemspider.com/Chemical-Structure.5866.html (accessed 06:08, Apr 18, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.39 (Adapted Stein & Brown method) Melting Pt (deg C): 128.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-006 (Modified Grain method) Subcooled liquid VP: 3.65E-005 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): 119.1 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.2102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-009 atm-m3/mole Group Method: 3.46E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.180E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -7.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.997 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4806 Biowin2 (Non-Linear Model) : 0.1084 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3295 (weeks-months) Biowin4 (Primary Survey Model) : 3.1386 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1336 Biowin6 (MITI Non-Linear Model): 0.0626 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8669 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): 0.00487 Pa (3.65E-005 mm Hg) Log Koa (Koawin est ): 10.997 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000616 Octanol/air (Koa) model: 0.0244 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0218 Mackay model : 0.047 Octanol/air (Koa) model: 0.661 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 301.8331 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.514 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0344 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.013E+004 Log Koc: 4.955 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 = 2.309 (BCF = 203.6) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 3.46E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.645E+005 hours (1.102E+004 days) Half-Life from Model Lake : 2.886E+006 hours (1.202E+005 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.0152 0.851 1000 Water 13.6 900 1000 Soil 83.8 1.8e+003 1000 Sediment 2.6 8.1e+003 0 Persistence Time: 1.45e+003 hr
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