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N-{4-[(4-Fluorobenzyl)oxy]-3-methoxybenzyl}-1-methyl-1H-tetrazol-5-amine
Cn1c(nnn1)NCc2ccc(c(c2)OC)OCc3ccc(cc3)F
InChI=1S/C17H18FN5O2/c1-23-17(20-21-22-23)19-10-13-5-8-15(16(9-13)24-2)25-11-12-3-6-14(18)7-4-12/h3-9H,10-11H2,1-2H3,(H,19,20,22)
XNROIDZCEFSVAR-UHFFFAOYSA-N
CSID:3914884, http://www.chemspider.com/Chemical-Structure.3914884.html (accessed 13:45, May 9, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.35 (Adapted Stein & Brown method) Melting Pt (deg C): 189.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.52E-009 (Modified Grain method) Subcooled liquid VP: 4.55E-007 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): 105.8 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 249.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.638E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -10.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1958 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7823 (months ) Biowin4 (Primary Survey Model) : 3.4117 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1123 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0725 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): 6.07E-005 Pa (4.55E-007 mm Hg) Log Koa (Koawin est ): 13.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0495 Octanol/air (Koa) model: 2.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.641 Mackay model : 0.798 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.7337 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.923 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.72 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.898E+004 Log Koc: 4.898 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 = 0.930 (BCF = 8.504) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 2.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.033E+009 hours (1.68E+008 days) Half-Life from Model Lake : 4.4E+010 hours (1.833E+009 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 6.33e-006 3.85 1000 Water 20.7 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 2.01e+003 hr
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