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2,2,2-Trifluoro-1-{1-[2-(2-methyl-1-piperidinyl)-2-oxoethyl]-1H-indol-3-yl}ethanone
CC1CCCCN1C(=O)Cn2cc(c3c2cccc3)C(=O)C(F)(F)F
InChI=1S/C18H19F3N2O2/c1-12-6-4-5-9-23(12)16(24)11-22-10-14(17(25)18(19,20)21)13-7-2-3-8-15(13)22/h2-3,7-8,10,12H,4-6,9,11H2,1H3
NSMJEDFNMJLSMR-UHFFFAOYSA-N
CSID:2203534, http://www.chemspider.com/Chemical-Structure.2203534.html (accessed 06:15, Jun 13, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.43 (Adapted Stein & Brown method) Melting Pt (deg C): 179.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-008 (Modified Grain method) Subcooled liquid VP: 9.51E-007 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): 3.55 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.056E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -10.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.734 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2764 Biowin2 (Non-Linear Model) : 0.0044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8309 (months ) Biowin4 (Primary Survey Model) : 3.2482 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1426 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0950 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): 0.000127 Pa (9.51E-007 mm Hg) Log Koa (Koawin est ): 14.734 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0237 Octanol/air (Koa) model: 133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.461 Mackay model : 0.654 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.9855 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.802 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.831E+004 Log Koc: 4.583 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 = 1.370 (BCF = 23.45) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 2.72E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.041E+009 hours (1.684E+008 days) Half-Life from Model Lake : 4.408E+010 hours (1.837E+009 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 2.75e-006 1.6 1000 Water 8.77 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 2.88e+003 hr
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