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Ethyl 4-({[6-(2-fluorobenzyl)-5,7-dimethyl-1-oxo-1,6-dihydro-2H-pyrrolo[3,4-d]pyridazin-2-yl]acetyl}amino)benzoate
CCOC(=O)c1ccc(cc1)NC(=O)Cn2c(=O)c3c(n(c(c3cn2)C)Cc4ccccc4F)C
InChI=1S/C26H25FN4O4/c1-4-35-26(34)18-9-11-20(12-10-18)29-23(32)15-31-25(33)24-17(3)30(16(2)21(24)13-28-31)14-19-7-5-6-8-22(19)27/h5-13H,4,14-15H2,1-3H3,(H,29,32)
IKXQPBNGWLINFC-UHFFFAOYSA-N
CSID:13142566, http://www.chemspider.com/Chemical-Structure.13142566.html (accessed 19:32, Apr 29, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.75 (Adapted Stein & Brown method) Melting Pt (deg C): 296.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-016 (Modified Grain method) Subcooled liquid VP: 5.8E-013 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): 0.1075 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24505 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.190E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -13.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2044 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6755 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4710 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0353 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0688 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): 7.73E-011 Pa (5.8E-013 mm Hg) Log Koa (Koawin est ): 18.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.88E+004 Octanol/air (Koa) model: 6.03E+005 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 = 222.6797 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.149E+005 Log Koc: 5.332 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.883 (BCF = 763.5) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 4.45E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.872E+012 hours (1.197E+011 days) Half-Life from Model Lake : 3.133E+013 hours (1.305E+012 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.0019 1.15 1000 Water 3.76 4.32e+003 1000 Soil 88.1 8.64e+003 1000 Sediment 8.19 3.89e+004 0 Persistence Time: 7.75e+003 hr
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