Try beta.chemspider
N-(4-Ethylbenzyl)-5-(3-fluoro-4-methylphenyl)-N-(2-furylmethyl)-1,2-oxazole-3-carboxamide
CCc1ccc(cc1)CN(Cc2ccco2)C(=O)c3cc(on3)c4ccc(c(c4)F)C
InChI=1S/C25H23FN2O3/c1-3-18-7-9-19(10-8-18)15-28(16-21-5-4-12-30-21)25(29)23-14-24(31-27-23)20-11-6-17(2)22(26)13-20/h4-14H,3,15-16H2,1-2H3
JFYFYDAQQYGXKS-UHFFFAOYSA-N
CSID:13145202, http://www.chemspider.com/Chemical-Structure.13145202.html (accessed 17:30, Jul 3, 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) = 5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.84 (Adapted Stein & Brown method) Melting Pt (deg C): 231.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-011 (Modified Grain method) Subcooled liquid VP: 2.5E-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): 0.02035 log Kow used: 5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014988 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.059E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.93 (KowWin est) Log Kaw used: -11.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0578 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6636 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3258 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4236 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3693 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): 3.33E-007 Pa (2.5E-009 mm Hg) Log Koa (Koawin est ): 17.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9 Octanol/air (Koa) model: 4.82E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.5462 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.913 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.466E+007 Log Koc: 7.166 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 = 3.865 (BCF = 7322) log Kow used: 5.93 (estimated) Volatilization from Water: Henry LC: 1.06E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.13E+010 hours (4.708E+008 days) Half-Life from Model Lake : 1.233E+011 hours (5.136E+009 days) Removal In Wastewater Treatment: Total removal: 91.83 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.06 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 6.12e-005 1.83 1000 Water 1.28 4.32e+003 1000 Soil 61.7 8.64e+003 1000 Sediment 37 3.89e+004 0 Persistence Time: 1.27e+004 hr
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