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1-[5-(2,4-Dichlorophenyl)-2-(2-phenyl-4-quinolinyl)-1,3,4-oxadiazol-3(2H)-yl]ethanone
CC(=O)N1C(OC(=N1)c2ccc(cc2Cl)Cl)c3cc(nc4c3cccc4)c5ccccc5
InChI=1S/C25H17Cl2N3O2/c1-15(31)30-25(32-24(29-30)19-12-11-17(26)13-21(19)27)20-14-23(16-7-3-2-4-8-16)28-22-10-6-5-9-18(20)22/h2-14,25H,1H3
DDMDVWHJHLZWQA-UHFFFAOYSA-N
CSID:20427285, http://www.chemspider.com/Chemical-Structure.20427285.html (accessed 05:52, Jun 1, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.08 (Adapted Stein & Brown method) Melting Pt (deg C): 269.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-014 (Modified Grain method) Subcooled liquid VP: 1.95E-011 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): 0.01452 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18755 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.672E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -14.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2907 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7863 (months ) Biowin4 (Primary Survey Model) : 2.8549 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5535 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0374 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): 2.6E-009 Pa (1.95E-011 mm Hg) Log Koa (Koawin est ): 19.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+003 Octanol/air (Koa) model: 2.02E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.5346 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.770 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.672E+006 Log Koc: 6.670 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 = 3.748 (BCF = 5597) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 1.79E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.033E+012 hours (2.93E+011 days) Half-Life from Model Lake : 7.672E+013 hours (3.197E+012 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 4.33e-005 3.54 1000 Water 3.01 1.44e+003 1000 Soil 54.4 2.88e+003 1000 Sediment 42.6 1.3e+004 0 Persistence Time: 4.83e+003 hr
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