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- Double-bond stereo
N'-[(E)-(3-Chlorophenyl)methylene]-2-[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetohydrazide
O=C(N/N=C/c1cccc(Cl)c1)CN2/C=C(\C=C/C2=O)C(F)(F)F
InChI=1S/C15H11ClF3N3O2/c16-12-3-1-2-10(6-12)7-20-21-13(23)9-22-8-11(15(17,18)19)4-5-14(22)24/h1-8H,9H2,(H,21,23)/b20-7+
HJCOXDKBIHKNQJ-IFRROFPPSA-N
CSID:5282369, http://www.chemspider.com/Chemical-Structure.5282369.html (accessed 02:01, May 16, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.58 (Adapted Stein & Brown method) Melting Pt (deg C): 211.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-010 (Modified Grain method) Subcooled liquid VP: 3.35E-008 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): 59.14 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 286.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.817E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -8.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0846 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6349 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0973 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0760 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6773 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): 4.47E-006 Pa (3.35E-008 mm Hg) Log Koa (Koawin est ): 10.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.672 Octanol/air (Koa) model: 0.0052 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 0.294 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.3902 E-12 cm3/molecule-sec Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.343 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.446E+004 Log Koc: 4.736 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 = 1.079 (BCF = 12) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 2.36E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.692E+006 hours (1.955E+005 days) Half-Life from Model Lake : 5.119E+007 hours (2.133E+006 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 0.0221 5.59 1000 Water 16.7 4.32e+003 1000 Soil 83.2 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 3.45e+003 hr
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