Try beta.chemspider
2-(2,4-Dichlorobenzyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
c1cc(ccc1c2nnc(o2)Cc3ccc(cc3Cl)Cl)F
InChI=1S/C15H9Cl2FN2O/c16-11-4-1-10(13(17)8-11)7-14-19-20-15(21-14)9-2-5-12(18)6-3-9/h1-6,8H,7H2
QNYNPNLJNVODBW-UHFFFAOYSA-N
CSID:20246298, http://www.chemspider.com/Chemical-Structure.20246298.html (accessed 03:16, Apr 30, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.28 (Adapted Stein & Brown method) Melting Pt (deg C): 180.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-008 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 1.444 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.541E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -6.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.728 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5265 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5900 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9958 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2177 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7583 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): 0.00018 Pa (1.35E-006 mm Hg) Log Koa (Koawin est ): 10.728 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0167 Octanol/air (Koa) model: 0.0131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.376 Mackay model : 0.571 Octanol/air (Koa) model: 0.512 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8544 E-12 cm3/molecule-sec Half-Life = 1.362 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.341 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.087E+005 Log Koc: 5.036 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 = 2.720 (BCF = 524.8) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 1.26E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.353E+004 hours (3481 days) Half-Life from Model Lake : 9.114E+005 hours (3.798E+004 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.0279 32.7 1000 Water 3.91 4.32e+003 1000 Soil 90.9 8.64e+003 1000 Sediment 5.15 3.89e+004 0 Persistence Time: 7.75e+003 hr
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