3-({[4-(Trifluoromethyl)phenyl]amino}methylene)-2,4-pentanedione
CC(=O)C(=CNc1ccc(cc1)C(F)(F)F)C(=O)C
InChI=1S/C13H12F3NO2/c1-8(18)12(9(2)19)7-17-11-5-3-10(4-6-11)13(14,15)16/h3-7,17H,1-2H3
MERASOSMVHSZPD-UHFFFAOYSA-N
CSID:2032348, http://www.chemspider.com/Chemical-Structure.2032348.html (accessed 22:45, Mar 28, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.82 (Adapted Stein & Brown method) Melting Pt (deg C): 97.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.66E-005 (Modified Grain method) Subcooled liquid VP: 0.00049 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): 706.2 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.011 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.882E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -9.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1221 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9069 (months ) Biowin4 (Primary Survey Model) : 3.0292 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0750 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8399 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): 0.0653 Pa (0.00049 mm Hg) Log Koa (Koawin est ): 10.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.59E-005 Octanol/air (Koa) model: 0.0236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00166 Mackay model : 0.00366 Octanol/air (Koa) model: 0.653 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.0117 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.516 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.275750 E-17 cm3/molecule-sec Half-Life = 0.898 Days (at 7E11 mol/cm3) Half-Life = 21.559 Hrs Fraction sorbed to airborne particulates (phi): 0.00266 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.5 Log Koc: 1.860 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 = 0.567 (BCF = 3.694) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 1.14E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.458E+007 hours (3.524E+006 days) Half-Life from Model Lake : 9.227E+008 hours (3.845E+007 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 9.78e-005 4.08 1000 Water 31.2 1.44e+003 1000 Soil 68.7 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.59e+003 hr
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