Try beta.chemspider
2,6-Dichloro-N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
Clc1cccc(Cl)c1C(=O)NCc2nc(no2)c3ccc(Cl)cc3
InChI=1S/C16H10Cl3N3O2/c17-10-6-4-9(5-7-10)15-21-13(24-22-15)8-20-16(23)14-11(18)2-1-3-12(14)19/h1-7H,8H2,(H,20,23)
HNIDMRZTEXJYDP-UHFFFAOYSA-N
CSID:7166930, http://www.chemspider.com/Chemical-Structure.7166930.html (accessed 02:13, Jul 2, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.14 (Adapted Stein & Brown method) Melting Pt (deg C): 229.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-011 (Modified Grain method) Subcooled liquid VP: 3.5E-009 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): 0.7727 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8952 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.466E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -11.661 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2283 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6796 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0051 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2792 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6140 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): 4.67E-007 Pa (3.5E-009 mm Hg) Log Koa (Koawin est ): 16.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.43 Octanol/air (Koa) model: 2.46E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.1980 E-12 cm3/molecule-sec Half-Life = 0.704 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.445 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.959E+004 Log Koc: 4.471 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 = 2.641 (BCF = 437.2) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 5.34E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.145E+010 hours (8.936E+008 days) Half-Life from Model Lake : 2.34E+011 hours (9.749E+009 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 3.33e-005 16.9 1000 Water 3.73 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 3.84 3.89e+004 0 Persistence Time: 8.41e+003 hr
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