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2-Methoxy-N-[5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]benzamide
COc1ccccc1C(=O)NC2(C(=O)NC(=N2)c3ccccc3)C(F)(F)F
InChI=1S/C18H14F3N3O3/c1-27-13-10-6-5-9-12(13)15(25)24-17(18(19,20)21)16(26)22-14(23-17)11-7-3-2-4-8-11/h2-10H,1H3,(H,24,25)(H,22,23,26)
KXPLPTSJGMPXMN-UHFFFAOYSA-N
CSID:2667564, http://www.chemspider.com/Chemical-Structure.2667564.html (accessed 18:34, May 22, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.13 (Adapted Stein & Brown method) Melting Pt (deg C): 273.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-014 (Modified Grain method) Subcooled liquid VP: 1.2E-011 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): 5.396 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6264 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.024E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -9.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5439 Biowin2 (Non-Linear Model) : 0.4226 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4957 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3684 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2322 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1761 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): 1.6E-009 Pa (1.2E-011 mm Hg) Log Koa (Koawin est ): 12.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.87E+003 Octanol/air (Koa) model: 0.832 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.7282 E-12 cm3/molecule-sec Half-Life = 0.433 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.190 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.288E+004 Log Koc: 4.517 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 = 1.909 (BCF = 81.11) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.425E+007 hours (2.677E+006 days) Half-Life from Model Lake : 7.01E+008 hours (2.921E+007 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.0619 10.4 1000 Water 6.72 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 0.538 3.89e+004 0 Persistence Time: 5e+003 hr
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