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- Double-bond stereo
(4Z)-5-Methyl-2-(4-nitrophenyl)-4-({[3-(trifluoromethyl)benzyl]amino}methylene)-2,4-dihydro-3H-pyrazol-3-one
CC\1=NN(C(=O)/C1=C\NCc2cccc(c2)C(F)(F)F)c3ccc(cc3)[N+](=O)[O-]
InChI=1S/C19H15F3N4O3/c1-12-17(11-23-10-13-3-2-4-14(9-13)19(20,21)22)18(27)25(24-12)15-5-7-16(8-6-15)26(28)29/h2-9,11,23H,10H2,1H3/b17-11-
PIJUIVUDCZWMKI-BOPFTXTBSA-N
CSID:4489736, http://www.chemspider.com/Chemical-Structure.4489736.html (accessed 18:09, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.78 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): 0.09758 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.66213 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.348E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -11.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1166 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6475 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9249 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5763 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1246 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 ): 16.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83 Octanol/air (Koa) model: 4.93E+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 = 29.3875 E-12 cm3/molecule-sec Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.368 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 : 2.632E+005 Log Koc: 5.420 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 = 2.978 (BCF = 951.6) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 7.34E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.604E+010 hours (6.683E+008 days) Half-Life from Model Lake : 1.75E+011 hours (7.291E+009 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 1.83e-005 8.28 1000 Water 3.24 4.32e+003 1000 Soil 87.2 8.64e+003 1000 Sediment 9.56 3.89e+004 0 Persistence Time: 8.99e+003 hr
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