N-(2-Amino-2-oxoethyl)-2-fluoro-6-methoxy-5-(trifluoromethyl)-1-naphthamide
COc1ccc2c(c1C(F)(F)F)ccc(c2C(=O)NCC(=O)N)F
InChI=1S/C15H12F4N2O3/c1-24-10-5-3-7-8(13(10)15(17,18)19)2-4-9(16)12(7)14(23)21-6-11(20)22/h2-5H,6H2,1H3,(H2,20,22)(H,21,23)
ITVYLTXUYASIIA-UHFFFAOYSA-N
CSID:115180, http://www.chemspider.com/Chemical-Structure.115180.html (accessed 21:01, Apr 19, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.68 (Adapted Stein & Brown method) Melting Pt (deg C): 218.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-010 (Modified Grain method) Subcooled liquid VP: 1.31E-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): 272.2 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 167.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.881E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -10.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1946 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3519 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5781 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2886 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5570 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): 1.75E-006 Pa (1.31E-008 mm Hg) Log Koa (Koawin est ): 11.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72 Octanol/air (Koa) model: 0.187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.937 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.3914 E-12 cm3/molecule-sec Half-Life = 1.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.296 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6031 Log Koc: 3.780 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 = 0.555 (BCF = 3.588) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 1.37E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.929E+008 hours (3.304E+007 days) Half-Life from Model Lake : 8.65E+009 hours (3.604E+008 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.000816 30.6 1000 Water 33.9 4.32e+003 1000 Soil 66 8.64e+003 1000 Sediment 0.0963 3.89e+004 0 Persistence Time: 2.24e+003 hr
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