Try beta.chemspider
2-(5-Fluoro-1H-indol-3-yl)-N,N-dimethylethanamine
CN(C)CCc1c[nH]c2c1cc(cc2)F
InChI=1S/C12H15FN2/c1-15(2)6-5-9-8-14-12-4-3-10(13)7-11(9)12/h3-4,7-8,14H,5-6H2,1-2H3
BXYDWQABVPBLBU-UHFFFAOYSA-N
CSID:2043436, http://www.chemspider.com/Chemical-Structure.2043436.html (accessed 13:46, Apr 24, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.82 (Adapted Stein & Brown method) Melting Pt (deg C): 97.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000113 (Modified Grain method) Subcooled liquid VP: 0.000576 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): 6112 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 949.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-010 atm-m3/mole Group Method: 3.38E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.018E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -7.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3112 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0068 (months ) Biowin4 (Primary Survey Model) : 3.2071 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0585 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8754 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): 0.0768 Pa (0.000576 mm Hg) Log Koa (Koawin est ): 9.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E-005 Octanol/air (Koa) model: 0.0011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00141 Mackay model : 0.00312 Octanol/air (Koa) model: 0.0812 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.5916 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00226 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.149E+004 Log Koc: 4.060 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 = 0.951 (BCF = 8.924) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 3.38E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.488E+005 hours (1.037E+004 days) Half-Life from Model Lake : 2.714E+006 hours (1.131E+005 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.0147 1.01 1000 Water 22.6 1.44e+003 1000 Soil 77.3 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 1.6e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight