Try beta.chemspider
2-[(2,6-Difluorophenyl)amino]-2-oxoethyl [3-(trifluoromethyl)phenyl]acetate
c1cc(cc(c1)C(F)(F)F)CC(=O)OCC(=O)Nc2c(cccc2F)F
InChI=1S/C17H12F5NO3/c18-12-5-2-6-13(19)16(12)23-14(24)9-26-15(25)8-10-3-1-4-11(7-10)17(20,21)22/h1-7H,8-9H2,(H,23,24)
HITMNVLYDFKQKN-UHFFFAOYSA-N
CSID:1746745, http://www.chemspider.com/Chemical-Structure.1746745.html (accessed 00:17, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.54 (Adapted Stein & Brown method) Melting Pt (deg C): 183.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-008 (Modified Grain method) Subcooled liquid VP: 1E-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): 10.31 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1601 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.94E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.062E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -8.391 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1316 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0586 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4276 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2101 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3237 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): 0.000133 Pa (1E-006 mm Hg) Log Koa (Koawin est ): 11.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 0.0743 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.448 Mackay model : 0.643 Octanol/air (Koa) model: 0.856 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.5002 E-12 cm3/molecule-sec Half-Life = 3.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 36.670 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.563E+004 Log Koc: 4.194 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.980E-001 L/mol-sec Kb Half-Life at pH 8: 16.110 days Kb Half-Life at pH 7: 161.095 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.678 (BCF = 47.62) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 9.94E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.138E+007 hours (4.742E+005 days) Half-Life from Model Lake : 1.241E+008 hours (5.173E+006 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 0.00042 73.3 1000 Water 6.31 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.224 3.89e+004 0 Persistence Time: 6.74e+003 hr
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