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- Double-bond stereo
(5Z)-4-Methyl-2,6-dioxo-5-({2-[3-(trifluoromethyl)phenyl]hydrazino}methylene)-1,2,5,6-tetrahydro-3-pyridinecarbonitrile
O=C2C(=C\NNc1cc(ccc1)C(F)(F)F)/C(=C(/C#N)C(=O)N2)C
InChI=1S/C15H11F3N4O2/c1-8-11(6-19)13(23)21-14(24)12(8)7-20-22-10-4-2-3-9(5-10)15(16,17)18/h2-5,7,20,22H,1H3,(H,21,23,24)/b12-7-
YQEVCQUTAWWOPG-GHXNOFRVSA-N
CSID:5322921, http://www.chemspider.com/Chemical-Structure.5322921.html (accessed 12:56, Jul 6, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.74 (Adapted Stein & Brown method) Melting Pt (deg C): 255.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-013 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 204.2 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2156e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.039E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -14.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3740 Biowin2 (Non-Linear Model) : 0.0578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8607 (months ) Biowin4 (Primary Survey Model) : 3.0230 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4980 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3013 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): 1.61E-008 Pa (1.21E-010 mm Hg) Log Koa (Koawin est ): 15.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 186 Octanol/air (Koa) model: 1.66E+003 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 = 9.9430 E-12 cm3/molecule-sec Half-Life = 1.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.909 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.263250 E-17 cm3/molecule-sec Half-Life = 4.353 Days (at 7E11 mol/cm3) Half-Life = 104.479 Hrs 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 : 2247 Log Koc: 3.352 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 = 0.472 (BCF = 2.963) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 1.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.947E+012 hours (3.728E+011 days) Half-Life from Model Lake : 9.76E+013 hours (4.067E+012 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 1.39e-005 20.7 1000 Water 34.2 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.5e+003 hr
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