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- Double-bond stereo
(2'Z)-2'-[{[4-Fluoro-2-(1H-1,2,4-triazol-1-yl)benzyl]amino}(hydroxy)methylene]-2,3,5,6,6',7'-hexahydro-2'H-spiro[pyran-4,10'-pyrimido[1,2-d][1,4]oxazepine]-3',4'-dione
c1cc(c(cc1F)n2cncn2)CN/C(=C/3\C(=O)C(=O)N4CCOCC5(C4=N3)CCOCC5)/O
InChI=1S/C22H23FN6O5/c23-15-2-1-14(16(9-15)29-13-24-12-26-29)10-25-19(31)17-18(30)20(32)28-5-8-34-11-22(21(28)27-17)3-6-33-7-4-22/h1-2,9,12-13,25,31H,3-8,10-11H2/b19-17-
KEDWDBKALPFNPS-ZPHPHTNESA-N
CSID:20578427, http://www.chemspider.com/Chemical-Structure.20578427.html (accessed 07:58, Apr 27, 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) = -2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.39 (Adapted Stein & Brown method) Melting Pt (deg C): 295.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-019 (Modified Grain method) Subcooled liquid VP: 4.68E-016 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): 6871 log Kow used: -2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.471e+005 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 : 3.79E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.045E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.46 (KowWin est) Log Kaw used: -25.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.350 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6424 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6533 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3877 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1550 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5951 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): 6.24E-014 Pa (4.68E-016 mm Hg) Log Koa (Koawin est ): 23.350 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.81E+007 Octanol/air (Koa) model: 5.5E+010 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 = 146.4314 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.877 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 : 277.2 Log Koc: 2.443 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: -2.46 (estimated) Volatilization from Water: Henry LC: 3.79E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.351E+024 hours (1.396E+023 days) Half-Life from Model Lake : 3.655E+025 hours (1.523E+024 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.44e-011 1.73 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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