4-[7-Bromo-2-(3-quinolinyl)-1H-indol-3-yl]-1-butanamine
c1ccc2c(c1)cc(cn2)c3c(c4cccc(c4[nH]3)Br)CCCCN
InChI=1S/C21H20BrN3/c22-18-9-5-8-17-16(7-3-4-11-23)20(25-21(17)18)15-12-14-6-1-2-10-19(14)24-13-15/h1-2,5-6,8-10,12-13,25H,3-4,7,11,23H2
JALIPYSJZUMUIR-UHFFFAOYSA-N
CSID:3573558, http://www.chemspider.com/Chemical-Structure.3573558.html (accessed 11:33, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.74 (Adapted Stein & Brown method) Melting Pt (deg C): 236.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.81E-012 (Modified Grain method) Subcooled liquid VP: 1.31E-009 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): 0.06321 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6072 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.20E-016 atm-m3/mole Group Method: 1.28E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.590E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -13.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6580 Biowin2 (Non-Linear Model) : 0.0703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1414 (months ) Biowin4 (Primary Survey Model) : 3.1001 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0944 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1107 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): 1.75E-007 Pa (1.31E-009 mm Hg) Log Koa (Koawin est ): 18.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.2 Octanol/air (Koa) model: 1.68E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.6055 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.703 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.062E+007 Log Koc: 7.026 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 = 3.464 (BCF = 2912) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 1.28E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.083E+011 hours (3.785E+010 days) Half-Life from Model Lake : 9.909E+012 hours (4.129E+011 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 4.5e-006 1.41 1000 Water 4.43 1.44e+003 1000 Soil 63.7 2.88e+003 1000 Sediment 31.8 1.3e+004 0 Persistence Time: 4.13e+003 hr
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