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- Double-bond stereo
(E)-1-{3-[(2-Fluorobenzyl)oxy]phenyl}-N-(4H-1,2,4-triazol-4-yl)methanimine
c1ccc(c(c1)COc2cccc(c2)/C=N/n3cnnc3)F
InChI=1S/C16H13FN4O/c17-16-7-2-1-5-14(16)10-22-15-6-3-4-13(8-15)9-20-21-11-18-19-12-21/h1-9,11-12H,10H2/b20-9+
XFSVZTXZSLTXNB-AWQFTUOYSA-N
CSID:5257893, http://www.chemspider.com/Chemical-Structure.5257893.html (accessed 00:31, Jul 6, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.76 (Adapted Stein & Brown method) Melting Pt (deg C): 160.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-007 (Modified Grain method) Subcooled liquid VP: 6.02E-006 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): 107.2 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 214.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.98E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.874E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -7.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0716 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0793 (months ) Biowin4 (Primary Survey Model) : 3.5108 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0600 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0855 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): 0.000803 Pa (6.02E-006 mm Hg) Log Koa (Koawin est ): 10.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00374 Octanol/air (Koa) model: 0.00277 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.119 Mackay model : 0.23 Octanol/air (Koa) model: 0.181 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.7306 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.079 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.346E+005 Log Koc: 5.728 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 = 1.176 (BCF = 14.98) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 5.98E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.685E+006 hours (7.022E+004 days) Half-Life from Model Lake : 1.839E+007 hours (7.661E+005 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 0.00399 4.16 1000 Water 15.6 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 0.12 1.3e+004 0 Persistence Time: 2.27e+003 hr
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