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4-Hydroxy-1-(4-methoxyphenyl)-6-oxo-1,6-dihydro-3-pyridazinecarboxylic acid
COC1=CC=C(C=C1)N2C(=O)C=C(C(=N2)C(=O)O)O
InChI=1S/C12H10N2O5/c1-19-8-4-2-7(3-5-8)14-10(16)6-9(15)11(13-14)12(17)18/h2-6,15H,1H3,(H,17,18)
RGGXCWNKAQOUMX-UHFFFAOYSA-N
CSID:10550024, http://www.chemspider.com/Chemical-Structure.10550024.html (accessed 02:09, Apr 27, 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) = 0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.15 (Adapted Stein & Brown method) Melting Pt (deg C): 208.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-012 (Modified Grain method) Subcooled liquid VP: 3.48E-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): 4219 log Kow used: 0.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3576.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.222E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.80 (KowWin est) Log Kaw used: -14.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9860 Biowin2 (Non-Linear Model) : 0.9642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0861 (weeks ) Biowin4 (Primary Survey Model) : 4.0616 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5090 Biowin6 (MITI Non-Linear Model): 0.2584 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7988 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.64E-008 Pa (3.48E-010 mm Hg) Log Koa (Koawin est ): 15.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 64.7 Octanol/air (Koa) model: 351 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 = 43.1538 E-12 cm3/molecule-sec Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.974 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.80 (estimated) Volatilization from Water: Henry LC: 1.08E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.779E+012 hours (3.658E+011 days) Half-Life from Model Lake : 9.577E+013 hours (3.99E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 8.61e-006 5.73 1000 Water 36 360 1000 Soil 63.9 720 1000 Sediment 0.0698 3.24e+003 0 Persistence Time: 599 hr
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