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- Double-bond stereo
N'-[(1E)-2-Oxo-1(2H)-acenaphthylenylidene]-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetohydrazide
c1cc2cccc3c2c(c1)/C(=N\NC(=O)Cn4ccc(n4)C(F)(F)F)/C3=O
InChI=1S/C18H11F3N4O2/c19-18(20,21)13-7-8-25(24-13)9-14(26)22-23-16-11-5-1-3-10-4-2-6-12(15(10)11)17(16)27/h1-8H,9H2,(H,22,26)/b23-16+
VYYVMPPWQRVLAE-XQNSMLJCSA-N
CSID:4637375, http://www.chemspider.com/Chemical-Structure.4637375.html (accessed 03:14, May 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.52 (Adapted Stein & Brown method) Melting Pt (deg C): 229.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-011 (Modified Grain method) Subcooled liquid VP: 3.43E-009 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): 0.7078 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.433 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.516E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -11.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0567 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8410 (months ) Biowin4 (Primary Survey Model) : 3.0140 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1104 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2933 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): 4.57E-007 Pa (3.43E-009 mm Hg) Log Koa (Koawin est ): 15.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.56 Octanol/air (Koa) model: 329 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.7038 E-12 cm3/molecule-sec Half-Life = 0.360 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.321 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.679E+004 Log Koc: 4.428 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 = 1.731 (BCF = 53.87) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 2.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.279E+010 hours (1.783E+009 days) Half-Life from Model Lake : 4.668E+011 hours (1.945E+010 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 5.17e-005 8.64 1000 Water 10.1 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.37 1.3e+004 0 Persistence Time: 2.74e+003 hr
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