Try beta.chemspider
2-[(2-Furylmethyl)amino]-2-oxoethyl 4-(trifluoromethyl)benzoate
O=C(NCc1occc1)COC(=O)c2ccc(cc2)C(F)(F)F
InChI=1S/C15H12F3NO4/c16-15(17,18)11-5-3-10(4-6-11)14(21)23-9-13(20)19-8-12-2-1-7-22-12/h1-7H,8-9H2,(H,19,20)
DUVCVMGAHIJESX-UHFFFAOYSA-N
CSID:5824366, http://www.chemspider.com/Chemical-Structure.5824366.html (accessed 10:44, May 15, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.74 (Adapted Stein & Brown method) Melting Pt (deg C): 174.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.5E-008 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 31.85 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 142.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.788E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -8.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4557 Biowin2 (Non-Linear Model) : 0.3688 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0490 (months ) Biowin4 (Primary Survey Model) : 3.5356 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3123 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2093 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): 0.000308 Pa (2.31E-006 mm Hg) Log Koa (Koawin est ): 11.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00974 Octanol/air (Koa) model: 0.0724 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.26 Mackay model : 0.438 Octanol/air (Koa) model: 0.853 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.6820 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.215 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.423E+004 Log Koc: 4.153 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.204E+000 L/mol-sec Kb Half-Life at pH 8: 6.663 days Kb Half-Life at pH 7: 66.632 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.487 (BCF = 30.68) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 5.74E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.845E+007 hours (7.688E+005 days) Half-Life from Model Lake : 2.013E+008 hours (8.387E+006 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 0.000436 2.43 1000 Water 11.6 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 0.202 1.3e+004 0 Persistence Time: 2.59e+003 hr
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