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1-{[2-Chloro-5-(trifluoromethyl)phenyl]amino}-1-oxo-2-propanyl 2-benzoylbenzoate
CC(C(=O)Nc1cc(ccc1Cl)C(F)(F)F)OC(=O)c2ccccc2C(=O)c3ccccc3
InChI=1S/C24H17ClF3NO4/c1-14(22(31)29-20-13-16(24(26,27)28)11-12-19(20)25)33-23(32)18-10-6-5-9-17(18)21(30)15-7-3-2-4-8-15/h2-14H,1H3,(H,29,31)
LVFKCLBVCQZAQL-UHFFFAOYSA-N
CSID:4042258, http://www.chemspider.com/Chemical-Structure.4042258.html (accessed 07:36, May 29, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.00 (Adapted Stein & Brown method) Melting Pt (deg C): 246.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-012 (Modified Grain method) Subcooled liquid VP: 3.71E-010 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): 0.03621 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.039054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.525E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -11.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3374 Biowin2 (Non-Linear Model) : 0.0350 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5136 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1385 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0088 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5265 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): 4.95E-008 Pa (3.71E-010 mm Hg) Log Koa (Koawin est ): 16.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 60.6 Octanol/air (Koa) model: 1.53E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.9337 E-12 cm3/molecule-sec Half-Life = 1.803 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.751E+004 Log Koc: 4.760 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.473 (BCF = 296.9) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 6.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.011E+010 hours (8.38E+008 days) Half-Life from Model Lake : 2.194E+011 hours (9.142E+009 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.000339 43.3 1000 Water 2.53 4.32e+003 1000 Soil 78.1 8.64e+003 1000 Sediment 19.3 3.89e+004 0 Persistence Time: 1.01e+004 hr
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