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4-[2-(3-Pyridinyl)-1H-indol-3-yl]-1-butanamine
c1ccc2c(c1)c(c([nH]2)c3cccnc3)CCCCN
InChI=1S/C17H19N3/c18-10-4-3-8-15-14-7-1-2-9-16(14)20-17(15)13-6-5-11-19-12-13/h1-2,5-7,9,11-12,20H,3-4,8,10,18H2
HJDJYXLTFIMZCX-UHFFFAOYSA-N
CSID:4215935, http://www.chemspider.com/Chemical-Structure.4215935.html (accessed 04:37, Apr 26, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.14 (Adapted Stein & Brown method) Melting Pt (deg C): 188.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.35E-009 (Modified Grain method) Subcooled liquid VP: 4.88E-007 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): 380.5 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 359.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-014 atm-m3/mole Group Method: 1.20E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.580E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -12.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6751 Biowin2 (Non-Linear Model) : 0.3295 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3482 (weeks-months) Biowin4 (Primary Survey Model) : 3.4209 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0808 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8472 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): 6.51E-005 Pa (4.88E-007 mm Hg) Log Koa (Koawin est ): 15.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0461 Octanol/air (Koa) model: 385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.625 Mackay model : 0.787 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.3017 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.543 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.706 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.784E+005 Log Koc: 5.762 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 = 1.749 (BCF = 56.04) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 1.2E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.948E+010 hours (3.312E+009 days) Half-Life from Model Lake : 8.67E+011 hours (3.613E+010 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 2.99e-007 1.09 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.42 8.1e+003 0 Persistence Time: 1.81e+003 hr
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