Try beta.chemspider
Methyl 6-butyl-1-{[3-fluoro-2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-2-oxo-1,2-dihydro-4-pyridinecarboxylate
CCCCc1cc(cc(=O)n1Cc2ccc(cc2F)c3ccccc3c4n[nH]nn4)C(=O)OC
InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(33)34-2)14-23(32)31(19)15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-27-29-30-28-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,27,28,29,30)
LYVGOAYMIAQLHI-UHFFFAOYSA-N
CSID:117374, http://www.chemspider.com/Chemical-Structure.117374.html (accessed 16:35, Apr 25, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.03 (Adapted Stein & Brown method) Melting Pt (deg C): 295.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.22E-016 (Modified Grain method) Subcooled liquid VP: 6.45E-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): 0.1968 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1676 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.63E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.919E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -15.567 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2106 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1567 (months ) Biowin4 (Primary Survey Model) : 3.8988 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0098 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7812 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): 8.6E-011 Pa (6.45E-013 mm Hg) Log Koa (Koawin est ): 20.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49E+004 Octanol/air (Koa) model: 2.61E+007 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 = 49.5104 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.592 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs 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 : 1.082E+007 Log Koc: 7.034 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.732 (BCF = 539.5) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 6.63E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.897E+014 hours (7.905E+012 days) Half-Life from Model Lake : 2.07E+015 hours (8.623E+013 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 8.92e-005 2.6 1000 Water 7.77 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 6.99 1.3e+004 0 Persistence Time: 3.07e+003 hr
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