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Methyl 6-oxo-4-phenoxy-1-phenyl-1,6-dihydro-3-pyridazinecarboxylate
COC(=O)c1c(cc(=O)n(n1)c2ccccc2)Oc3ccccc3
InChI=1S/C18H14N2O4/c1-23-18(22)17-15(24-14-10-6-3-7-11-14)12-16(21)20(19-17)13-8-4-2-5-9-13/h2-12H,1H3
BMVRSQWARJTUGW-UHFFFAOYSA-N
CSID:2044418, http://www.chemspider.com/Chemical-Structure.2044418.html (accessed 07:35, Jun 4, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.66 (Adapted Stein & Brown method) Melting Pt (deg C): 202.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-009 (Modified Grain method) Subcooled liquid VP: 9.47E-008 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): 17.28 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.092E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -8.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1564 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6130 (weeks-months) Biowin4 (Primary Survey Model) : 3.6986 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3810 Biowin6 (MITI Non-Linear Model): 0.1466 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5149 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): 1.26E-005 Pa (9.47E-008 mm Hg) Log Koa (Koawin est ): 11.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.238 Octanol/air (Koa) model: 0.135 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.896 Mackay model : 0.95 Octanol/air (Koa) model: 0.915 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.5532 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.988 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1981 Log Koc: 3.297 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.753 (BCF = 56.58) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 6.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.523E+007 hours (6.347E+005 days) Half-Life from Model Lake : 1.662E+008 hours (6.924E+006 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.00666 3.53 1000 Water 12.5 900 1000 Soil 87 1.8e+003 1000 Sediment 0.439 8.1e+003 0 Persistence Time: 1.75e+003 hr
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