1-[(4-Methoxyphenyl)amino]-1-oxo-2-propanyl 6-oxo-1-propyl-1,6-dihydro-3-pyridazinecarboxylate
CCCn1c(=O)ccc(n1)C(=O)OC(C)C(=O)Nc2ccc(cc2)OC
InChI=1S/C18H21N3O5/c1-4-11-21-16(22)10-9-15(20-21)18(24)26-12(2)17(23)19-13-5-7-14(25-3)8-6-13/h5-10,12H,4,11H2,1-3H3,(H,19,23)
NFFNHGCVXXIUCW-UHFFFAOYSA-N
CSID:16896706, http://www.chemspider.com/Chemical-Structure.16896706.html (accessed 06:02, Mar 19, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.36 (Adapted Stein & Brown method) Melting Pt (deg C): 237.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.64E-012 (Modified Grain method) Subcooled liquid VP: 1.13E-009 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): 105.7 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 364.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.523E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -11.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0927 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4329 (weeks-months) Biowin4 (Primary Survey Model) : 3.8407 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4032 Biowin6 (MITI Non-Linear Model): 0.1371 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2633 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): 1.51E-007 Pa (1.13E-009 mm Hg) Log Koa (Koawin est ): 13.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.9 Octanol/air (Koa) model: 5.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.2434 E-12 cm3/molecule-sec Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.717 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 577.9 Log Koc: 2.762 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.391E-003 L/mol-sec Kb Half-Life at pH 8: 5.001 years Kb Half-Life at pH 7: 50.014 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.843 (BCF = 6.963) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 1.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.999E+009 hours (4.166E+008 days) Half-Life from Model Lake : 1.091E+011 hours (4.545E+009 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.00132 5.25 1000 Water 23.1 900 1000 Soil 76.8 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 1.42e+003 hr
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