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3-(Trifluoromethyl)phenyl 3-[allyl(2-methoxyphenyl)sulfamoyl]benzoate
COc1ccccc1N(CC=C)S(=O)(=O)c2cccc(c2)C(=O)Oc3cccc(c3)C(F)(F)F
InChI=1S/C24H20F3NO5S/c1-3-14-28(21-12-4-5-13-22(21)32-2)34(30,31)20-11-6-8-17(15-20)23(29)33-19-10-7-9-18(16-19)24(25,26)27/h3-13,15-16H,1,14H2,2H3
BDWKZQXKDVFYRV-UHFFFAOYSA-N
CSID:11043899, http://www.chemspider.com/Chemical-Structure.11043899.html (accessed 15:38, Jul 6, 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) = 6.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.07 (Adapted Stein & Brown method) Melting Pt (deg C): 234.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-012 (Modified Grain method) Subcooled liquid VP: 1.73E-009 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): 0.001633 log Kow used: 6.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00026081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.68E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.782E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.67 (KowWin est) Log Kaw used: -6.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2992 Biowin2 (Non-Linear Model) : 0.0352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6822 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1703 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0081 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2334 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): 2.31E-007 Pa (1.73E-009 mm Hg) Log Koa (Koawin est ): 13.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13 Octanol/air (Koa) model: 3.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.7493 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.688 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.609E+005 Log Koc: 5.416 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.806E+001 L/mol-sec Kb Half-Life at pH 8: 10.661 hours Kb Half-Life at pH 7: 4.442 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.436 (BCF = 2.731e+004) log Kow used: 6.67 (estimated) Volatilization from Water: Henry LC: 7.68E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.69E+005 hours (7042 days) Half-Life from Model Lake : 1.844E+006 hours (7.683E+004 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.85 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 0.0155 4.35 1000 Water 0.913 4.32e+003 1000 Soil 43.8 8.64e+003 1000 Sediment 55.2 3.89e+004 0 Persistence Time: 1.08e+004 hr
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