N-[4-(3,4-Diethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-fluorobenzamide
CCOc1ccc(cc1OCC)c2c(non2)NC(=O)c3ccccc3F
InChI=1S/C19H18FN3O4/c1-3-25-15-10-9-12(11-16(15)26-4-2)17-18(23-27-22-17)21-19(24)13-7-5-6-8-14(13)20/h5-11H,3-4H2,1-2H3,(H,21,23,24)
OOODUCYYBCFYNQ-UHFFFAOYSA-N
CSID:12236759, http://www.chemspider.com/Chemical-Structure.12236759.html (accessed 10:12, Apr 18, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.29 (Adapted Stein & Brown method) Melting Pt (deg C): 229.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-011 (Modified Grain method) Subcooled liquid VP: 3.47E-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): 0.9235 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.180E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -12.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2347 Biowin2 (Non-Linear Model) : 0.0037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8011 (months ) Biowin4 (Primary Survey Model) : 3.6851 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2990 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1509 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): 4.63E-007 Pa (3.47E-009 mm Hg) Log Koa (Koawin est ): 16.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.48 Octanol/air (Koa) model: 5.42E+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 = 50.8880 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.522 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 : 2394 Log Koc: 3.379 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 = 2.633 (BCF = 429.7) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 2.37E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.761E+010 hours (1.984E+009 days) Half-Life from Model Lake : 5.193E+011 hours (2.164E+010 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 4.15e-005 5.04 1000 Water 8.01 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 5.31 1.3e+004 0 Persistence Time: 3.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight