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1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-propyn-1-yl)-4-piperidinecarboxamide
C#CCNC(=O)C1CCN(CC1)c2c(cc(cn2)C(F)(F)F)Cl
InChI=1S/C15H15ClF3N3O/c1-2-5-20-14(23)10-3-6-22(7-4-10)13-12(16)8-11(9-21-13)15(17,18)19/h1,8-10H,3-7H2,(H,20,23)
STSAXSUUOBBCNX-UHFFFAOYSA-N
CSID:10967016, http://www.chemspider.com/Chemical-Structure.10967016.html (accessed 20:15, Apr 26, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.51 (Adapted Stein & Brown method) Melting Pt (deg C): 183.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-008 (Modified Grain method) Subcooled liquid VP: 1E-006 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): 12.13 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4185.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.364E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -11.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2696 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1924 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8078 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0927 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1733 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): 0.000133 Pa (1E-006 mm Hg) Log Koa (Koawin est ): 14.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.448 Mackay model : 0.643 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.4240 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.956 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.62E+004 Log Koc: 4.418 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 = 1.765 (BCF = 58.18) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 5.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.009E+010 hours (8.369E+008 days) Half-Life from Model Lake : 2.191E+011 hours (9.13E+009 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 2.21e-007 5.91 1000 Water 5.77 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 0.275 3.89e+004 0 Persistence Time: 7.02e+003 hr
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