Try beta.chemspider
N-{2-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-nitrobenzamide
c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCc2nc(no2)c3ccc(cc3)Cl
InChI=1S/C17H13ClN4O4/c18-13-6-4-11(5-7-13)16-20-15(26-21-16)8-9-19-17(23)12-2-1-3-14(10-12)22(24)25/h1-7,10H,8-9H2,(H,19,23)
FRHIEFOJXLNSMU-UHFFFAOYSA-N
CSID:4082451, http://www.chemspider.com/Chemical-Structure.4082451.html (accessed 04:48, Jul 6, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.03 (Adapted Stein & Brown method) Melting Pt (deg C): 242.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-012 (Modified Grain method) Subcooled liquid VP: 5.97E-010 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): 2.487 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.971 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.10E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.128E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -13.681 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3474 Biowin2 (Non-Linear Model) : 0.0282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8701 (months ) Biowin4 (Primary Survey Model) : 3.1731 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3922 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2074 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): 7.96E-008 Pa (5.97E-010 mm Hg) Log Koa (Koawin est ): 17.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.7 Octanol/air (Koa) model: 2.7E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.5701 E-12 cm3/molecule-sec Half-Life = 0.645 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.746 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.302E+004 Log Koc: 4.362 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 = 1.886 (BCF = 76.91) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 5.1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.216E+012 hours (9.235E+010 days) Half-Life from Model Lake : 2.418E+013 hours (1.007E+012 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 6.01e-006 15.5 1000 Water 9.49 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.574 1.3e+004 0 Persistence Time: 2.8e+003 hr
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