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- Double-bond stereo
N-{2-[(4E)-4-{[(4-Fluorobenzyl)amino](hydroxy)methylene}-1-methyl-5,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl]-2-propanyl}-5-methyl-1,3,4-oxadiazole-2-carboxamide
O=C(NC(C\2=N\C(=C(\O)NCc1ccc(F)cc1)C(=O)C(=O)N/2C)(C)C)c3nnc(o3)C
InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,22,29H,9H2,1-4H3,(H,24,30)/b15-13+
ZEJGORPKXHJSER-FYWRMAATSA-N
CSID:9875654, http://www.chemspider.com/Chemical-Structure.9875654.html (accessed 07:22, 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) = -0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 713.36 (Adapted Stein & Brown method) Melting Pt (deg C): 312.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-020 (Modified Grain method) Subcooled liquid VP: 3.47E-017 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): 281.3 log Kow used: -0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94309 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.282E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.64 (KowWin est) Log Kaw used: -21.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3296 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5991 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5816 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0575 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3234 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): 4.63E-015 Pa (3.47E-017 mm Hg) Log Koa (Koawin est ): 21.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.48E+008 Octanol/air (Koa) model: 3.6E+008 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 = 114.1900 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.124 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1227 Log Koc: 3.089 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: -0.64 (estimated) Volatilization from Water: Henry LC: 3.82E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.231E+020 hours (1.346E+019 days) Half-Life from Model Lake : 3.525E+021 hours (1.469E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.17e-006 2.22 1000 Water 53.8 4.32e+003 1000 Soil 46.1 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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