3-(2-Chlorophenyl)-5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazole
[O-][N+](=O)c3ccc(c1nc(no1)c2c(Cl)cccc2)cc3C CopyCopied
InChI=1S/C15H10ClN3O3/c1-9-8-10(6-7-13(9)19(20)21)15-17-14(18-22-15)11-4-2-3-5-12(11)16/h2-8H,1H3 CopyCopied
RWZOWPOCSGGXAN-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.67 (Adapted Stein & Brown method) Melting Pt (deg C): 193.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-009 (Modified Grain method) Subcooled liquid VP: 2.83E-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): 0.9311 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0889 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.47E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.128E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -7.738 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.998 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1645 Biowin2 (Non-Linear Model) : 0.0044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0504 (months ) Biowin4 (Primary Survey Model) : 3.0500 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3096 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8200 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): 3.77E-005 Pa (2.83E-007 mm Hg) Log Koa (Koawin est ): 11.998 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0795 Octanol/air (Koa) model: 0.244 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.742 Mackay model : 0.864 Octanol/air (Koa) model: 0.951 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.2302 E-12 cm3/molecule-sec Half-Life = 1.717 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.374E+004 Log Koc: 4.641 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 = 2.580 (BCF = 380.2) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 4.47E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.327E+006 hours (9.697E+004 days) Half-Life from Model Lake : 2.539E+007 hours (1.058E+006 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 0.0099 41.2 1000 Water 8.19 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.6 1.3e+004 0 Persistence Time: 2.97e+003 hr
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