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- Double-bond stereo
N'-[(1Z)-2,2,2-Trifluoro-1-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)ethyl]-2-pyridinecarbohydrazide
CC\1=NN(C(=O)/C1=C(/C(F)(F)F)\NNC(=O)c2ccccn2)c3ccccc3
InChI=1S/C18H14F3N5O2/c1-11-14(17(28)26(25-11)12-7-3-2-4-8-12)15(18(19,20)21)23-24-16(27)13-9-5-6-10-22-13/h2-10,23H,1H3,(H,24,27)/b15-14-
CGPFUPSOSXCSDU-PFONDFGASA-N
CSID:4681877, http://www.chemspider.com/Chemical-Structure.4681877.html (accessed 18:11, Apr 24, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.01 (Adapted Stein & Brown method) Melting Pt (deg C): 242.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-012 (Modified Grain method) Subcooled liquid VP: 6.34E-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): 18.43 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34970 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.28E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.783E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -13.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0153 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6337 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9978 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7261 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7569 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): 8.45E-008 Pa (6.34E-010 mm Hg) Log Koa (Koawin est ): 16.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.5 Octanol/air (Koa) model: 3.47E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.4771 E-12 cm3/molecule-sec Half-Life = 0.351 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.211 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.967E+004 Log Koc: 4.776 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 = 1.361 (BCF = 22.98) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 8.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.395E+012 hours (5.813E+010 days) Half-Life from Model Lake : 1.522E+013 hours (6.342E+011 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 4.75e-006 8 1000 Water 9.73 4.32e+003 1000 Soil 90.1 8.64e+003 1000 Sediment 0.128 3.89e+004 0 Persistence Time: 5.4e+003 hr
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