Try beta.chemspider
3-(1,3-Benzodioxol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
c1cc(ccc1c2nc(no2)c3ccc4c(c3)OCO4)F
InChI=1S/C15H9FN2O3/c16-11-4-1-9(2-5-11)15-17-14(18-21-15)10-3-6-12-13(7-10)20-8-19-12/h1-7H,8H2
BDHWVEDWHCRGSW-UHFFFAOYSA-N
CSID:4460939, http://www.chemspider.com/Chemical-Structure.4460939.html (accessed 19:32, Apr 23, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.93 (Adapted Stein & Brown method) Melting Pt (deg C): 165.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-007 (Modified Grain method) Subcooled liquid VP: 8.83E-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): 230.8 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1115.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.121E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -6.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8925 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1467 (months ) Biowin4 (Primary Survey Model) : 3.4316 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0420 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4007 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): 0.00118 Pa (8.83E-006 mm Hg) Log Koa (Koawin est ): 8.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00255 Octanol/air (Koa) model: 6.53E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0843 Mackay model : 0.169 Octanol/air (Koa) model: 0.0052 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 279.5204 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.551 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 Hrs Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 243 Log Koc: 2.386 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 = 0.938 (BCF = 8.676) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 1.24E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.961E+004 hours (3317 days) Half-Life from Model Lake : 8.686E+005 hours (3.619E+004 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 0.0206 0.625 1000 Water 25.7 1.44e+003 1000 Soil 74.2 2.88e+003 1000 Sediment 0.12 1.3e+004 0 Persistence Time: 1.27e+003 hr
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