N,N-Dimethyl-2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CN(C)CCc1c[nH]c2c1cc(cc2)Cn3cncn3
InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3
ULFRLSNUDGIQQP-UHFFFAOYSA-N
CSID:4900, http://www.chemspider.com/Chemical-Structure.4900.html (accessed 02:34, Mar 29, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.31 (Adapted Stein & Brown method) Melting Pt (deg C): 177.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.56E-008 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 1.098e+004 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2095.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.795E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -10.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.332 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4687 Biowin2 (Non-Linear Model) : 0.0786 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2743 (weeks-months) Biowin4 (Primary Survey Model) : 3.1026 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1859 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0736 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): 0.000283 Pa (2.12E-006 mm Hg) Log Koa (Koawin est ): 12.332 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0106 Octanol/air (Koa) model: 0.527 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.277 Mackay model : 0.459 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 281.3965 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.367 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.368 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.626E+005 Log Koc: 5.419 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 = 0.412 (BCF = 2.58) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 3.14E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.06E+009 hours (1.275E+008 days) Half-Life from Model Lake : 3.338E+010 hours (1.391E+009 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 5.52e-006 0.912 1000 Water 34 900 1000 Soil 65.9 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.17e+003 hr
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