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- Double-bond stereo
4-[(4-Chloro-1H-pyrazol-1-yl)methyl]-N'-[(1E,2E)-3-(2-nitrophenyl)-2-propen-1-ylidene]benzohydrazide
c1ccc(c(c1)/C=C/C=N/NC(=O)c2ccc(cc2)Cn3cc(cn3)Cl)[N+](=O)[O-]
InChI=1S/C20H16ClN5O3/c21-18-12-23-25(14-18)13-15-7-9-17(10-8-15)20(27)24-22-11-3-5-16-4-1-2-6-19(16)26(28)29/h1-12,14H,13H2,(H,24,27)/b5-3+,22-11+
QPZDHXXNQOCXOS-BMGPFKPPSA-N
CSID:5267404, http://www.chemspider.com/Chemical-Structure.5267404.html (accessed 18:26, May 1, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.93 (Adapted Stein & Brown method) Melting Pt (deg C): 259.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-013 (Modified Grain method) Subcooled liquid VP: 7.4E-011 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): 0.2168 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52897 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.074E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -13.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0650 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9173 (months ) Biowin4 (Primary Survey Model) : 2.9827 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7003 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0548 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): 9.87E-009 Pa (7.4E-011 mm Hg) Log Koa (Koawin est ): 17.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 304 Octanol/air (Koa) model: 1.07E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.7444 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 102.3444 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.355 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.254 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.923E+005 Log Koc: 5.284 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 = 2.635 (BCF = 431.6) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 1.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.877E+011 hours (4.116E+010 days) Half-Life from Model Lake : 1.078E+013 hours (4.49E+011 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.000115 1.62 1000 Water 8.02 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 5.32 1.3e+004 0 Persistence Time: 3.01e+003 hr
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