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- Double-bond stereo
(1Z)-1-({[4-(Trifluoromethoxy)phenyl]amino}methylene)-2(1H)-naphthalenone
c1ccc\2c(c1)C=CC(=O)/C2=C\Nc3ccc(cc3)OC(F)(F)F
InChI=1S/C18H12F3NO2/c19-18(20,21)24-14-8-6-13(7-9-14)22-11-16-15-4-2-1-3-12(15)5-10-17(16)23/h1-11,22H/b16-11-
WRAIRJSFOXWDPP-WJDWOHSUSA-N
CSID:4490367, http://www.chemspider.com/Chemical-Structure.4490367.html (accessed 04:12, Jul 8, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.03 (Adapted Stein & Brown method) Melting Pt (deg C): 154.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-007 (Modified Grain method) Subcooled liquid VP: 5.3E-006 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): 2.288 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33256 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.93E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.801E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -9.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0256 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7385 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0419 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0183 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6396 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): 0.000707 Pa (5.3E-006 mm Hg) Log Koa (Koawin est ): 13.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00425 Octanol/air (Koa) model: 12.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.133 Mackay model : 0.254 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.1519 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.883 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec Half-Life = 0.273 Days (at 7E11 mol/cm3) Half-Life = 6.549 Hrs Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8026 Log Koc: 3.904 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 = 2.496 (BCF = 313.5) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 6.93E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.538E+008 hours (6.407E+006 days) Half-Life from Model Lake : 1.678E+009 hours (6.99E+007 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 1.36e-005 2.39 1000 Water 3.91 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 2.48 3.89e+004 0 Persistence Time: 8.24e+003 hr
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