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2-(4-Benzyl-1-piperidinyl)-N-{2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl}propanamide
CC(C(=O)NCC(=O)Nc1ccc(c(c1F)F)F)N2CCC(CC2)Cc3ccccc3
InChI=1S/C23H26F3N3O2/c1-15(29-11-9-17(10-12-29)13-16-5-3-2-4-6-16)23(31)27-14-20(30)28-19-8-7-18(24)21(25)22(19)26/h2-8,15,17H,9-14H2,1H3,(H,27,31)(H,28,30)
ZWJFFQSEQWJLSV-UHFFFAOYSA-N
CSID:4067515, http://www.chemspider.com/Chemical-Structure.4067515.html (accessed 11:22, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.48 (Adapted Stein & Brown method) Melting Pt (deg C): 256.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-013 (Modified Grain method) Subcooled liquid VP: 1.03E-010 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): 4.11 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 238.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.219E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -11.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.332 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4910 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6044 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3219 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2646 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6062 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): 1.37E-008 Pa (1.03E-010 mm Hg) Log Koa (Koawin est ): 14.332 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 218 Octanol/air (Koa) model: 52.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.0041 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.035 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.18E+005 Log Koc: 5.621 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 = 1.701 (BCF = 50.29) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.5E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.127E+009 hours (3.386E+008 days) Half-Life from Model Lake : 8.865E+010 hours (3.694E+009 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.00377 2.07 1000 Water 6.59 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 0.253 3.89e+004 0 Persistence Time: 6.09e+003 hr
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