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1-(1-Ethyl-5-fluoro-1H-indol-3-yl)-N-methylmethanamine
CCn1cc(c2c1ccc(c2)F)CNC
InChI=1S/C12H15FN2/c1-3-15-8-9(7-14-2)11-6-10(13)4-5-12(11)15/h4-6,8,14H,3,7H2,1-2H3
UVVXFKJZIWNCBJ-UHFFFAOYSA-N
CSID:11185754, http://www.chemspider.com/Chemical-Structure.11185754.html (accessed 22:22, Apr 23, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.16 (Adapted Stein & Brown method) Melting Pt (deg C): 87.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000285 (Modified Grain method) Subcooled liquid VP: 0.00114 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): 3156 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1408.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.30E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.451E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -6.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0068 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3609 (weeks-months) Biowin4 (Primary Survey Model) : 3.6069 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1766 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4912 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): 0.152 Pa (0.00114 mm Hg) Log Koa (Koawin est ): 9.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E-005 Octanol/air (Koa) model: 0.000248 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000712 Mackay model : 0.00158 Octanol/air (Koa) model: 0.0195 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.2814 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.517 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.714E+004 Log Koc: 4.234 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 = 1.209 (BCF = 16.19) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 7.3E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.152E+005 hours (4800 days) Half-Life from Model Lake : 1.257E+006 hours (5.236E+004 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 0.028 1.03 1000 Water 20 900 1000 Soil 79.8 1.8e+003 1000 Sediment 0.158 8.1e+003 0 Persistence Time: 1.17e+003 hr
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