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N-[2-(1-Pyrrolidinyl)-5-(trifluoromethyl)phenyl]propanamide
CCC(=O)Nc1cc(ccc1N2CCCC2)C(F)(F)F
InChI=1S/C14H17F3N2O/c1-2-13(20)18-11-9-10(14(15,16)17)5-6-12(11)19-7-3-4-8-19/h5-6,9H,2-4,7-8H2,1H3,(H,18,20)
WBTXISAGTSSXRS-UHFFFAOYSA-N
CSID:828593, http://www.chemspider.com/Chemical-Structure.828593.html (accessed 01:56, Jul 8, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.39 (Adapted Stein & Brown method) Melting Pt (deg C): 156.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.14E-007 (Modified Grain method) Subcooled liquid VP: 1.59E-005 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): 12.39 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6314 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.80E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.171E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -7.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0957 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7445 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0777 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1077 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6266 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): 0.00212 Pa (1.59E-005 mm Hg) Log Koa (Koawin est ): 11.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00142 Octanol/air (Koa) model: 0.0272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0486 Mackay model : 0.102 Octanol/air (Koa) model: 0.685 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.1251 E-12 cm3/molecule-sec Half-Life = 0.333 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.995 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6201 Log Koc: 3.792 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 = 2.073 (BCF = 118.3) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 8.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.126E+006 hours (4.691E+004 days) Half-Life from Model Lake : 1.228E+007 hours (5.117E+005 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 0.00162 7.99 1000 Water 4.65 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.669 3.89e+004 0 Persistence Time: 7.59e+003 hr
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