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2-(5-Bromo-2-furyl)-5-(1-naphthyl)-1,3,4-oxadiazole
c1ccc2c(c1)cccc2c3nnc(o3)c4ccc(o4)Br
InChI=1S/C16H9BrN2O2/c17-14-9-8-13(20-14)16-19-18-15(21-16)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H
ZVNKPBTXTHBGCP-UHFFFAOYSA-N
CSID:593727, http://www.chemspider.com/Chemical-Structure.593727.html (accessed 19:44, Apr 24, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.49 (Adapted Stein & Brown method) Melting Pt (deg C): 203.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-009 (Modified Grain method) Subcooled liquid VP: 8.04E-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): 3.292 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5854 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.55E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.405E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -7.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4748 Biowin2 (Non-Linear Model) : 0.0289 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3092 (weeks-months) Biowin4 (Primary Survey Model) : 3.2020 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0621 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0228 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): 1.07E-005 Pa (8.04E-008 mm Hg) Log Koa (Koawin est ): 11.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.28 Octanol/air (Koa) model: 0.0728 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 0.853 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.6902 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.081 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.381E+005 Log Koc: 5.140 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 = 2.301 (BCF = 199.8) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 6.55E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.651E+006 hours (6.879E+004 days) Half-Life from Model Lake : 1.801E+007 hours (7.505E+005 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.0485 4.16 1000 Water 12.8 900 1000 Soil 84.7 1.8e+003 1000 Sediment 2.39 8.1e+003 0 Persistence Time: 1.56e+003 hr
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