5-{[7-(4-Fluorophenyl)-5-phenyl-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino}-5-oxopentanoic acid
c1ccc(cc1)C2CC(N3C(=N2)N=C(N3)NC(=O)CCCC(=O)O)c4ccc(cc4)F
InChI=1S/C22H22FN5O3/c23-16-11-9-15(10-12-16)18-13-17(14-5-2-1-3-6-14)24-22-26-21(27-28(18)22)25-19(29)7-4-8-20(30)31/h1-3,5-6,9-12,17-18H,4,7-8,13H2,(H,30,31)(H2,24,25,26,27,29)
JZWYLHCNJYTVTH-UHFFFAOYSA-N
CSID:4764626, http://www.chemspider.com/Chemical-Structure.4764626.html (accessed 14:06, Mar 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 709.26 (Adapted Stein & Brown method) Melting Pt (deg C): 310.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-017 (Modified Grain method) Subcooled liquid VP: 9.43E-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): 23.29 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2804.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.419E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -21.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1469 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1889 (months ) Biowin4 (Primary Survey Model) : 3.8462 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3730 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1616 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): 1.26E-011 Pa (9.43E-014 mm Hg) Log Koa (Koawin est ): 24.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.39E+005 Octanol/air (Koa) model: 2.86E+011 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 = 108.7796 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.180 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.429E+005 Log Koc: 5.535 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 4.28E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.815E+020 hours (1.173E+019 days) Half-Life from Model Lake : 3.071E+021 hours (1.28E+020 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 6.07e-010 2.36 1000 Water 17.3 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 2.2e+003 hr
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