Try beta.chemspider
Ethyl 4-{(4-fluorophenyl)[4-hydroxy-6-methyl-2-oxo-1-(3-pyridinylmethyl)-1,2-dihydro-3-pyridinyl]methyl}-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)C(c2ccc(cc2)F)c3c(cc(n(c3=O)Cc4cccnc4)C)O
InChI=1S/C26H29FN4O4/c1-3-35-26(34)30-13-11-29(12-14-30)24(20-6-8-21(27)9-7-20)23-22(32)15-18(2)31(25(23)33)17-19-5-4-10-28-16-19/h4-10,15-16,24,32H,3,11-14,17H2,1-2H3
KFJPLGADWUWZEW-UHFFFAOYSA-N
CSID:18414268, http://www.chemspider.com/Chemical-Structure.18414268.html (accessed 02:50, May 14, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.42 (Adapted Stein & Brown method) Melting Pt (deg C): 275.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-017 (Modified Grain method) Subcooled liquid VP: 1.19E-014 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): 290.6 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1718.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.504E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -19.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2026 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3204 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3897 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4385 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4572 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): 1.59E-012 Pa (1.19E-014 mm Hg) Log Koa (Koawin est ): 22.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+006 Octanol/air (Koa) model: 2.89E+009 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 = 212.8068 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.603 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 410.670013 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 4.018 Min 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 : 1.173E+005 Log Koc: 5.069 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.937 (BCF = 8.659) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 2.8E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.584E+018 hours (1.91E+017 days) Half-Life from Model Lake : 5E+019 hours (2.084E+018 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 1.64e-007 0.0635 1000 Water 19.9 4.32e+003 1000 Soil 80 8.64e+003 1000 Sediment 0.096 3.89e+004 0 Persistence Time: 3.39e+003 hr
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