N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-N-propyl-1-propanamine
CCCN(CCC)CCc1c[nH]c2c1cc(cc2)OC
InChI=1S/C17H26N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h6-7,12-13,18H,4-5,8-11H2,1-3H3
PNHPVNBKLQWBKH-UHFFFAOYSA-N
CSID:14106484, http://www.chemspider.com/Chemical-Structure.14106484.html (accessed 20:58, Dec 5, 2023)
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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.05 (Adapted Stein & Brown method) Melting Pt (deg C): 144.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-007 (Modified Grain method) Subcooled liquid VP: 9.81E-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): 68.95 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8664 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-010 atm-m3/mole Group Method: 2.81E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.200E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -8.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5982 Biowin2 (Non-Linear Model) : 0.4291 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2050 (months ) Biowin4 (Primary Survey Model) : 3.1724 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2317 Biowin6 (MITI Non-Linear Model): 0.0870 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6730 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): 0.00131 Pa (9.81E-006 mm Hg) Log Koa (Koawin est ): 12.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00229 Octanol/air (Koa) model: 0.498 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0765 Mackay model : 0.155 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 302.6627 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.445 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.416E+004 Log Koc: 4.807 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 = 2.371 (BCF = 235) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.81E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.452E+005 hours (1.438E+004 days) Half-Life from Model Lake : 3.765E+006 hours (1.569E+005 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.00899 0.848 1000 Water 10.4 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 3.03 1.3e+004 0 Persistence Time: 2.28e+003 hr
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