Try beta.chemspider
N-(2,4-Difluorophenyl)-2-phenoxy-4-(trifluoromethyl)nicotinamide
c1ccc(cc1)Oc2c(c(ccn2)C(F)(F)F)C(=O)Nc3ccc(cc3F)F
InChI=1S/C19H11F5N2O2/c20-11-6-7-15(14(21)10-11)26-17(27)16-13(19(22,23)24)8-9-25-18(16)28-12-4-2-1-3-5-12/h1-10H,(H,26,27)
FMUXDGGOHZRYSN-UHFFFAOYSA-N
CSID:2009293, http://www.chemspider.com/Chemical-Structure.2009293.html (accessed 20:13, Jun 5, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.20 (Adapted Stein & Brown method) Melting Pt (deg C): 202.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-009 (Modified Grain method) Subcooled liquid VP: 9.72E-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): 3.221 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5512 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.094E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -9.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2650 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6965 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3001 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0035 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3512 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): 1.3E-005 Pa (9.72E-008 mm Hg) Log Koa (Koawin est ): 13.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.231 Octanol/air (Koa) model: 5.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.893 Mackay model : 0.949 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.6496 E-12 cm3/molecule-sec Half-Life = 1.609 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.302 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.122E+005 Log Koc: 5.050 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 = 2.017 (BCF = 104) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 3.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.084E+008 hours (1.285E+007 days) Half-Life from Model Lake : 3.364E+009 hours (1.402E+008 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 8.89e-005 38.6 1000 Water 4.74 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.561 3.89e+004 0 Persistence Time: 7.62e+003 hr
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