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- Double-bond stereo
4-[(Z)-({[5-Cyano-1-(4-methoxyphenyl)-4-methyl-6-oxo-1,6-dihydro-3-pyridazinyl]carbonyl}hydrazono)methyl]benzoic acid
Cc1c(c(=O)n(nc1C(=O)N/N=C\c2ccc(cc2)C(=O)O)c3ccc(cc3)OC)C#N
InChI=1S/C22H17N5O5/c1-13-18(11-23)21(29)27(16-7-9-17(32-2)10-8-16)26-19(13)20(28)25-24-12-14-3-5-15(6-4-14)22(30)31/h3-10,12H,1-2H3,(H,25,28)(H,30,31)/b24-12-
WFVDNBKDDZKLMK-MSXFZWOLSA-N
CSID:17531976, http://www.chemspider.com/Chemical-Structure.17531976.html (accessed 18:26, May 3, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 728.31 (Adapted Stein & Brown method) Melting Pt (deg C): 319.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-017 (Modified Grain method) Subcooled liquid VP: 2.9E-014 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): 1.912 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 118.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Allylic/Vinyl Nitriles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.156E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -17.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1579 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1932 (months ) Biowin4 (Primary Survey Model) : 3.2450 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1294 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3902 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): 3.87E-012 Pa (2.9E-014 mm Hg) Log Koa (Koawin est ): 20.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76E+005 Octanol/air (Koa) model: 5.35E+007 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 = 28.0476 E-12 cm3/molecule-sec Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.576 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 Days (at 7E11 mol/cm3) 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 : 1858 Log Koc: 3.269 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 = 0.500 (BCF = 3.162) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 1.82E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.682E+015 hours (2.784E+014 days) Half-Life from Model Lake : 7.289E+016 hours (3.037E+015 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 7.12e-005 8.98 1000 Water 9.9 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.412 1.3e+004 0 Persistence Time: 2.76e+003 hr
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