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2-[(5-{4-[(2-Fluorobenzyl)oxy]phenyl}-2H-tetrazol-2-yl)methyl]pyridine
c1ccc(c(c1)COc2ccc(cc2)c3nnn(n3)Cc4ccccn4)F
InChI=1S/C20H16FN5O/c21-19-7-2-1-5-16(19)14-27-18-10-8-15(9-11-18)20-23-25-26(24-20)13-17-6-3-4-12-22-17/h1-12H,13-14H2
WCZHCDCKOLBDOL-UHFFFAOYSA-N
CSID:1061709, http://www.chemspider.com/Chemical-Structure.1061709.html (accessed 04:44, May 16, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.07 (Adapted Stein & Brown method) Melting Pt (deg C): 211.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-010 (Modified Grain method) Subcooled liquid VP: 3.07E-008 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): 181.1 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68.455 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.90E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.349E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -10.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2571 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7213 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3982 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1966 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4953 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): 4.09E-006 Pa (3.07E-008 mm Hg) Log Koa (Koawin est ): 13.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.733 Octanol/air (Koa) model: 17.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.0626 E-12 cm3/molecule-sec Half-Life = 0.410 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.925 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.095E+007 Log Koc: 7.039 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 = 1.793 (BCF = 62.11) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 5.9E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.886E+009 hours (7.86E+007 days) Half-Life from Model Lake : 2.058E+010 hours (8.575E+008 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 4.67e-005 9.85 1000 Water 5.61 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 0.297 3.89e+004 0 Persistence Time: 7.11e+003 hr
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