N'-[(4-Methylbenzoyl)oxy]-5-(trifluoromethyl)-2-pyridinecarboximidamide
Cc1ccc(cc1)C(=O)ON=C(c2ccc(cn2)C(F)(F)F)N
InChI=1S/C15H12F3N3O2/c1-9-2-4-10(5-3-9)14(22)23-21-13(19)12-7-6-11(8-20-12)15(16,17)18/h2-8H,1H3,(H2,19,21)
JDBFIVBYRGNWOL-UHFFFAOYSA-N
CSID:2027397, http://www.chemspider.com/Chemical-Structure.2027397.html (accessed 01:17, Apr 20, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.87 (Adapted Stein & Brown method) Melting Pt (deg C): 145.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-006 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 128.5 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 657.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.95E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.840E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -9.614 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0267 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6828 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0197 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1320 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4374 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): 0.00257 Pa (1.93E-005 mm Hg) Log Koa (Koawin est ): 11.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00117 Octanol/air (Koa) model: 0.146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0404 Mackay model : 0.0853 Octanol/air (Koa) model: 0.921 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9401 E-12 cm3/molecule-sec Half-Life = 2.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.982 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.061E+005 Log Koc: 5.026 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.045E-001 L/mol-sec Kb Half-Life at pH 8: 76.786 days Kb Half-Life at pH 7: 2.102 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.962 (BCF = 9.162) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 5.95E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.769E+008 hours (7.372E+006 days) Half-Life from Model Lake : 1.93E+009 hours (8.042E+007 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 2.45e-005 52 1000 Water 19.2 4.32e+003 1000 Soil 80.7 8.64e+003 1000 Sediment 0.0965 3.89e+004 0 Persistence Time: 3.48e+003 hr
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