Try beta.chemspider
5-[(4-Bromophenoxy)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
c1cc(ccc1c2nc(on2)COc3ccc(cc3)Br)Cl
InChI=1S/C15H10BrClN2O2/c16-11-3-7-13(8-4-11)20-9-14-18-15(19-21-14)10-1-5-12(17)6-2-10/h1-8H,9H2
WCTPQMPXBKWNPS-UHFFFAOYSA-N
CSID:1486743, http://www.chemspider.com/Chemical-Structure.1486743.html (accessed 22:07, May 5, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.66 (Adapted Stein & Brown method) Melting Pt (deg C): 181.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-008 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 0.3891 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.8173 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.858E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -6.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4126 Biowin2 (Non-Linear Model) : 0.0259 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9905 (months ) Biowin4 (Primary Survey Model) : 3.0785 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0027 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1589 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): 0.000176 Pa (1.32E-006 mm Hg) Log Koa (Koawin est ): 11.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.017 Octanol/air (Koa) model: 0.153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.381 Mackay model : 0.577 Octanol/air (Koa) model: 0.924 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.8498 E-12 cm3/molecule-sec Half-Life = 0.635 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.617 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.759E+004 Log Koc: 4.441 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 = 3.003 (BCF = 1008) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 2.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.408E+005 hours (1.836E+004 days) Half-Life from Model Lake : 4.808E+006 hours (2.003E+005 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.0175 15.2 1000 Water 7.03 1.44e+003 1000 Soil 78.9 2.88e+003 1000 Sediment 14.1 1.3e+004 0 Persistence Time: 3.18e+003 hr
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