- Double-bond stereo
(4Z)-4-{[(2-Ethylphenyl)amino]methylene}-2-(4-nitrophenyl)-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CCc1ccccc1N/C=C\2/C(=NN(C2=O)c3ccc(cc3)[N+](=O)[O-])C(F)(F)F
InChI=1S/C19H15F3N4O3/c1-2-12-5-3-4-6-16(12)23-11-15-17(19(20,21)22)24-25(18(15)27)13-7-9-14(10-8-13)26(28)29/h3-11,23H,2H2,1H3/b15-11-
NQKMSAMOKOBJJM-PTNGSMBKSA-N
CSID:4449088, http://www.chemspider.com/Chemical-Structure.4449088.html (accessed 23:05, Mar 28, 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) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.18 (Adapted Stein & Brown method) Melting Pt (deg C): 222.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.14E-011 (Modified Grain method) Subcooled liquid VP: 7.96E-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): 0.03124 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014597 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.046E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: -10.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4495 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4133 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7047 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7673 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6941 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): 1.06E-006 Pa (7.96E-009 mm Hg) Log Koa (Koawin est ): 16.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83 Octanol/air (Koa) model: 4.54E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.8730 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.761 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.747E+005 Log Koc: 5.574 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 = 3.424 (BCF = 2657) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 3.03E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.886E+009 hours (1.619E+008 days) Half-Life from Model Lake : 4.239E+010 hours (1.766E+009 days) Removal In Wastewater Treatment: Total removal: 86.24 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.51 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 6.39e-005 3.45 1000 Water 2.24 4.32e+003 1000 Soil 74.4 8.64e+003 1000 Sediment 23.4 3.89e+004 0 Persistence Time: 1.06e+004 hr
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