Try beta.chemspider
2-Oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethyl hydroxy(diphenyl)acetate
c1ccc(cc1)C(c2ccccc2)(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)O
InChI=1S/C23H18F3NO4/c24-23(25,26)18-13-7-8-14-19(18)27-20(28)15-31-21(29)22(30,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,30H,15H2,(H,27,28)
SHNNZVIADRCLNN-UHFFFAOYSA-N
CSID:1909421, http://www.chemspider.com/Chemical-Structure.1909421.html (accessed 13:03, Jun 14, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.73 (Adapted Stein & Brown method) Melting Pt (deg C): 235.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-014 (Modified Grain method) Subcooled liquid VP: 5.49E-012 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): 2.61 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.93489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.19E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.321E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -10.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4793 Biowin2 (Non-Linear Model) : 0.4719 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6552 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2445 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1893 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7678 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): 7.32E-010 Pa (5.49E-012 mm Hg) Log Koa (Koawin est ): 13.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.1E+003 Octanol/air (Koa) model: 15.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3481 E-12 cm3/molecule-sec Half-Life = 0.866 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.394 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 : 1.088E+004 Log Koc: 4.037 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.589E-004 L/mol-sec Kb Half-Life at pH 8: 33.334 years Kb Half-Life at pH 7: 333.343 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.902 (BCF = 79.85) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 9.19E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.32E+009 hours (5.501E+007 days) Half-Life from Model Lake : 1.44E+010 hours (6.001E+008 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.0704 20.8 1000 Water 6.16 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 0.48 3.89e+004 0 Persistence Time: 5.65e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight