Methyl 3,5-diphenyl-4-pyridazinecarboxylate
COC(=O)C1=C(N=NC=C1C2=CC=CC=C2)C3=CC=CC=C3
InChI=1S/C18H14N2O2/c1-22-18(21)16-15(13-8-4-2-5-9-13)12-19-20-17(16)14-10-6-3-7-11-14/h2-12H,1H3
HICZHPFZMDTJBP-UHFFFAOYSA-N
CSID:8283801, http://www.chemspider.com/Chemical-Structure.8283801.html (accessed 01:00, Apr 20, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.55 (Adapted Stein & Brown method) Melting Pt (deg C): 195.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-009 (Modified Grain method) Subcooled liquid VP: 8.01E-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): 21.1 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.944 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.317E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -8.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0397 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7418 (weeks-months) Biowin4 (Primary Survey Model) : 3.6676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2830 Biowin6 (MITI Non-Linear Model): 0.1122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3150 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): 1.07E-005 Pa (8.01E-008 mm Hg) Log Koa (Koawin est ): 11.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.281 Octanol/air (Koa) model: 0.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 0.898 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2153 E-12 cm3/molecule-sec Half-Life = 1.482 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.789 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.25E+004 Log Koc: 4.097 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.844 (BCF = 69.76) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 1.09E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.152E+006 hours (3.813E+005 days) Half-Life from Model Lake : 9.984E+007 hours (4.16E+006 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.0122 35.6 1000 Water 12 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.545 8.1e+003 0 Persistence Time: 1.81e+003 hr
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