Try beta.chemspider
3-(2-Chloro-6-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
COc1ccc(cc1)NC(=O)C2CC(=NO2)c3c(cccc3Cl)F
InChI=1S/C17H14ClFN2O3/c1-23-11-7-5-10(6-8-11)20-17(22)15-9-14(21-24-15)16-12(18)3-2-4-13(16)19/h2-8,15H,9H2,1H3,(H,20,22)
JKTKBZWTGZYVIJ-UHFFFAOYSA-N
CSID:2409981, http://www.chemspider.com/Chemical-Structure.2409981.html (accessed 08:09, Apr 24, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.38 (Adapted Stein & Brown method) Melting Pt (deg C): 208.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.12E-010 (Modified Grain method) Subcooled liquid VP: 4.53E-008 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): 7.851 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18648 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.993E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -10.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0688 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7026 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4752 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1101 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7842 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): 6.04E-006 Pa (4.53E-008 mm Hg) Log Koa (Koawin est ): 13.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.497 Octanol/air (Koa) model: 7.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.2136 E-12 cm3/molecule-sec Half-Life = 0.621 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.456 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.542E+004 Log Koc: 4.549 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 = 1.919 (BCF = 82.97) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 2.03E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.386E+008 hours (2.244E+007 days) Half-Life from Model Lake : 5.876E+009 hours (2.448E+008 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.000104 14.9 1000 Water 5.07 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.417 3.89e+004 0 Persistence Time: 7.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight