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1-(5-Fluoro-1H-indol-2-yl)-N-methylmethanamine
CNCc1cc2cc(ccc2[nH]1)F
InChI=1S/C10H11FN2/c1-12-6-9-5-7-4-8(11)2-3-10(7)13-9/h2-5,12-13H,6H2,1H3
CKVSVEPRQOZBFT-UHFFFAOYSA-N
CSID:11479795, http://www.chemspider.com/Chemical-Structure.11479795.html (accessed 08:05, May 10, 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): 307.71 (Adapted Stein & Brown method) Melting Pt (deg C): 91.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000298 (Modified Grain method) Subcooled liquid VP: 0.00129 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): 3.363e+004 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8783.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.078E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -7.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0065 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4228 (weeks-months) Biowin4 (Primary Survey Model) : 3.6474 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2102 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5447 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): 0.172 Pa (0.00129 mm Hg) Log Koa (Koawin est ): 9.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E-005 Octanol/air (Koa) model: 0.000641 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00063 Mackay model : 0.00139 Octanol/air (Koa) model: 0.0488 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.1801 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.519 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5256 Log Koc: 3.721 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 = 0.410 (BCF = 2.569) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 2.58E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.029E+006 hours (1.262E+005 days) Half-Life from Model Lake : 3.305E+007 hours (1.377E+006 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 0.00289 1.04 1000 Water 34.3 900 1000 Soil 65.6 1.8e+003 1000 Sediment 0.0841 8.1e+003 0 Persistence Time: 1.14e+003 hr
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