2-[(4-Chloro-2-methylphenoxy)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
Cc1cc(ccc1OCc2nnc(o2)c3ccccc3Cl)Cl
InChI=1S/C16H12Cl2N2O2/c1-10-8-11(17)6-7-14(10)21-9-15-19-20-16(22-15)12-4-2-3-5-13(12)18/h2-8H,9H2,1H3
YXMOPORSELZQHX-UHFFFAOYSA-N
CSID:1264338, http://www.chemspider.com/Chemical-Structure.1264338.html (accessed 15:56, Mar 29, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.61 (Adapted Stein & Brown method) Melting Pt (deg C): 193.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-009 (Modified Grain method) Subcooled liquid VP: 3E-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): 1.549 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.36E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.463E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -7.585 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4097 Biowin2 (Non-Linear Model) : 0.0494 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9123 (months ) Biowin4 (Primary Survey Model) : 3.0420 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0342 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8376 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): 4E-005 Pa (3E-007 mm Hg) Log Koa (Koawin est ): 11.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.075 Octanol/air (Koa) model: 0.197 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.73 Mackay model : 0.857 Octanol/air (Koa) model: 0.94 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.5190 E-12 cm3/molecule-sec Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.931 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.656E+004 Log Koc: 4.668 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 = 2.628 (BCF = 424.6) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 6.36E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.685E+006 hours (7.022E+004 days) Half-Life from Model Lake : 1.839E+007 hours (7.661E+005 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.0128 13.9 1000 Water 8.21 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 5.31 1.3e+004 0 Persistence Time: 2.93e+003 hr
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