- Double-bond stereo
1,5-Dimethyl-4-{(E)-[2-nitro-6-(trifluoromethyl)benzylidene]amino}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
Cc1c(c(=O)n(n1C)c2ccccc2)/N=C/c3c(cccc3[N+](=O)[O-])C(F)(F)F
InChI=1S/C19H15F3N4O3/c1-12-17(18(27)25(24(12)2)13-7-4-3-5-8-13)23-11-14-15(19(20,21)22)9-6-10-16(14)26(28)29/h3-11H,1-2H3/b23-11+
NITDNCDFPIYTTR-FOKLQQMPSA-N
CSID:4015584, http://www.chemspider.com/Chemical-Structure.4015584.html (accessed 05:40, Apr 19, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.25 (Adapted Stein & Brown method) Melting Pt (deg C): 216.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-010 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 1.209 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.909 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.777E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -9.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1423 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6451 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8865 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5694 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0493 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): 2.27E-006 Pa (1.7E-008 mm Hg) Log Koa (Koawin est ): 13.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32 Octanol/air (Koa) model: 3.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.7335 E-12 cm3/molecule-sec Half-Life = 0.360 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.317 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.51E+005 Log Koc: 5.400 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 = 1.993 (BCF = 98.38) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 5.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.327E+008 hours (9.695E+006 days) Half-Life from Model Lake : 2.538E+009 hours (1.058E+008 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.000679 6.36 1000 Water 4.84 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.526 3.89e+004 0 Persistence Time: 7.52e+003 hr
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