2-(7-Fluoro-2,4-dimethyl-1H-indol-3-yl)ethanamine
Cc1ccc(c2c1c(c([nH]2)C)CCN)F
InChI=1S/C12H15FN2/c1-7-3-4-10(13)12-11(7)9(5-6-14)8(2)15-12/h3-4,15H,5-6,14H2,1-2H3
DAGRHVFDJBPRRZ-UHFFFAOYSA-N
CSID:1155535, http://www.chemspider.com/Chemical-Structure.1155535.html (accessed 05:06, Apr 20, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.72 (Adapted Stein & Brown method) Melting Pt (deg C): 120.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-005 (Modified Grain method) Subcooled liquid VP: 0.000186 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): 2689 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 372.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-010 atm-m3/mole Group Method: 2.81E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.130E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -8.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.670 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1572 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1363 (months ) Biowin4 (Primary Survey Model) : 3.4013 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2422 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0168 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): 0.0248 Pa (0.000186 mm Hg) Log Koa (Koawin est ): 10.670 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000121 Octanol/air (Koa) model: 0.0115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00435 Mackay model : 0.00958 Octanol/air (Koa) model: 0.479 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.1048 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00697 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.993E+004 Log Koc: 4.299 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 = 1.272 (BCF = 18.71) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 2.81E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.992E+006 hours (1.247E+005 days) Half-Life from Model Lake : 3.264E+007 hours (1.36E+006 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 0.00153 1.1 1000 Water 14.2 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 0.137 1.3e+004 0 Persistence Time: 2.34e+003 hr
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