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5-[(2-Bromo-4-methylphenoxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
Cc1ccc(c(c1)Br)OCc2nc(no2)c3ccc(cc3)OC
InChI=1S/C17H15BrN2O3/c1-11-3-8-15(14(18)9-11)22-10-16-19-17(20-23-16)12-4-6-13(21-2)7-5-12/h3-9H,10H2,1-2H3
XUUZCQVPEOQKDF-UHFFFAOYSA-N
CSID:1140376, http://www.chemspider.com/Chemical-Structure.1140376.html (accessed 00:15, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.22 (Adapted Stein & Brown method) Melting Pt (deg C): 188.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.89E-009 (Modified Grain method) Subcooled liquid VP: 5.14E-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): 0.351 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57915 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.391E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -8.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7771 Biowin2 (Non-Linear Model) : 0.7458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0429 (months ) Biowin4 (Primary Survey Model) : 3.2386 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1968 Biowin6 (MITI Non-Linear Model): 0.0424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0654 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): 6.85E-005 Pa (5.14E-007 mm Hg) Log Koa (Koawin est ): 12.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0438 Octanol/air (Koa) model: 1.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.613 Mackay model : 0.778 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.5809 E-12 cm3/molecule-sec Half-Life = 0.319 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.822 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.695 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.005E+004 Log Koc: 4.302 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 = 2.991 (BCF = 979) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 2.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.063E+006 hours (2.11E+005 days) Half-Life from Model Lake : 5.523E+007 hours (2.301E+006 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.00289 7.64 1000 Water 6.96 1.44e+003 1000 Soil 79.7 2.88e+003 1000 Sediment 13.3 1.3e+004 0 Persistence Time: 3.25e+003 hr
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