N-[(1-Ethyl-1H-indol-3-yl)methyl]-3-pyridinamine
n1cccc(c1)NCc3c2ccccc2n(c3)CC CopyCopied
InChI=1S/C16H17N3/c1-2-19-12-13(15-7-3-4-8-16(15)19)10-18-14-6-5-9-17-11-14/h3-9,11-12,18H,2,10H2,1H3 CopyCopied
HDVXLDFIJVAGFR-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
N-[(1-ethyl-1H-indol-3-yl)methyl]pyridin-3-amine
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.19 (Adapted Stein & Brown method) Melting Pt (deg C): 148.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.36E-007 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 71.35 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 628.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.948E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -10.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.015 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2396 Biowin2 (Non-Linear Model) : 0.0162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2946 (weeks-months) Biowin4 (Primary Survey Model) : 3.3580 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1587 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2795 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): 0.00153 Pa (1.15E-005 mm Hg) Log Koa (Koawin est ): 13.015 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00196 Octanol/air (Koa) model: 2.54 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.066 Mackay model : 0.135 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.8822 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.589 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.134E+004 Log Koc: 4.710 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 = 1.566 (BCF = 36.81) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 2.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.506E+008 hours (1.877E+007 days) Half-Life from Model Lake : 4.915E+009 hours (2.048E+008 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 1.72e-005 1.18 1000 Water 13.1 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.261 8.1e+003 0 Persistence Time: 1.77e+003 hr
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