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N'-Acetoxy-6-{4-[3-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}-3-pyridinecarboximidamide
CC(=O)ON=C(c1ccc(nc1)N2CCN(CC2)c3c(cccn3)C(F)(F)F)N
InChI=1S/C18H19F3N6O2/c1-12(28)29-25-16(22)13-4-5-15(24-11-13)26-7-9-27(10-8-26)17-14(18(19,20)21)3-2-6-23-17/h2-6,11H,7-10H2,1H3,(H2,22,25)
TWGQULCZSBXUNI-UHFFFAOYSA-N
CSID:2023395, http://www.chemspider.com/Chemical-Structure.2023395.html (accessed 14:51, Aug 1, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.38 (Adapted Stein & Brown method) Melting Pt (deg C): 199.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-009 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 39.93 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3638.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.638E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -16.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6870 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8458 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3707 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5587 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1637 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): 1.81E-005 Pa (1.36E-007 mm Hg) Log Koa (Koawin est ): 18.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.165 Octanol/air (Koa) model: 2.2E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.857 Mackay model : 0.93 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.7307 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.570 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.178E+005 Log Koc: 5.338 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.580E-001 L/mol-sec Kb Half-Life at pH 8: 12.192 days Kb Half-Life at pH 7: 121.922 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.952 (BCF = 8.964) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 3.86E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.065E+015 hours (1.277E+014 days) Half-Life from Model Lake : 3.344E+016 hours (1.393E+015 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 1.47e-011 3.14 1000 Water 19.4 4.32e+003 1000 Soil 80.5 8.64e+003 1000 Sediment 0.0964 3.89e+004 0 Persistence Time: 3.45e+003 hr
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