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2-Oxo-2-(1-piperidinyl)ethyl 2-(trifluoromethyl)benzoate
c1ccc(c(c1)C(=O)OCC(=O)N2CCCCC2)C(F)(F)F
InChI=1S/C15H16F3NO3/c16-15(17,18)12-7-3-2-6-11(12)14(21)22-10-13(20)19-8-4-1-5-9-19/h2-3,6-7H,1,4-5,8-10H2
ZAOGBJKSRMDBIB-UHFFFAOYSA-N
CSID:1760746, http://www.chemspider.com/Chemical-Structure.1760746.html (accessed 04:09, Jun 1, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.10 (Adapted Stein & Brown method) Melting Pt (deg C): 127.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-006 (Modified Grain method) Subcooled liquid VP: 3.92E-005 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): 14.18 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 107.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.077E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -7.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4614 Biowin2 (Non-Linear Model) : 0.4092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0755 (months ) Biowin4 (Primary Survey Model) : 3.5528 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4776 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5157 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): 0.00523 Pa (3.92E-005 mm Hg) Log Koa (Koawin est ): 10.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000574 Octanol/air (Koa) model: 0.00798 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0203 Mackay model : 0.0439 Octanol/air (Koa) model: 0.39 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.8757 E-12 cm3/molecule-sec Half-Life = 0.719 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.628 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0321 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6039 Log Koc: 3.781 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.868 (BCF = 73.73) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 1.61E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.457E+005 hours (2.69E+004 days) Half-Life from Model Lake : 7.044E+006 hours (2.935E+005 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.00788 17.3 1000 Water 9.66 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.542 1.3e+004 0 Persistence Time: 2.75e+003 hr
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