1,1,1-Trifluoro-N-[2-methyl-4-(phenylsulfonyl)phenyl]methanesulfonamide
Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2
InChI=1S/C14H12F3NO4S2/c1-10-9-12(23(19,20)11-5-3-2-4-6-11)7-8-13(10)18-24(21,22)14(15,16)17/h2-9,18H,1H3
WHTBVLXUSXVMEV-UHFFFAOYSA-N
CSID:34724, http://www.chemspider.com/Chemical-Structure.34724.html (accessed 10:51, Mar 28, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.76 (Adapted Stein & Brown method) Melting Pt (deg C): 199.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-009 (Modified Grain method) MP (exp database): 143 deg C VP (exp database): 9.00E-06 mm Hg at 25 deg C Subcooled liquid VP: 0.000132 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.9743 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 60 mg/L (22 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8748 mg/L Wat Sol (Exper. database match) = 60.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.69E-010 atm-m3/mole Group Method: Incomplete Exper Database: 7.49E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.621E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -5.514 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2293 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7950 (months ) Biowin4 (Primary Survey Model) : 2.9624 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2571 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0809 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): 0.0176 Pa (0.000132 mm Hg) Log Koa (Koawin est ): 9.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00017 Octanol/air (Koa) model: 0.00139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00612 Mackay model : 0.0135 Octanol/air (Koa) model: 0.1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.7328 E-12 cm3/molecule-sec Half-Life = 0.912 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.940 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5941 Log Koc: 3.774 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.568 (BCF = 369.9) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 7.49E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.523E+004 hours (634.5 days) Half-Life from Model Lake : 1.663E+005 hours (6928 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.201 21.9 1000 Water 10.2 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 5.45 1.3e+004 0 Persistence Time: 2.27e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight