N-[4-(Dimethylamino)phenyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
CN(C)C1=CC=C(C=C1)NS(=O)(=O)C2=C(C(=C(C(=C2F)F)F)F)F
InChI=1S/C14H11F5N2O2S/c1-21(2)8-5-3-7(4-6-8)20-24(22,23)14-12(18)10(16)9(15)11(17)13(14)19/h3-6,20H,1-2H3
CLMSOSHEPLACPG-UHFFFAOYSA-N
CSID:8017811, http://www.chemspider.com/Chemical-Structure.8017811.html (accessed 10:30, Mar 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.66 (Adapted Stein & Brown method) Melting Pt (deg C): 161.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-007 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 2.741 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9606 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.298E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -6.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.6821 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.1002 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0985 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3419 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7796 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): 0.00141 Pa (1.06E-005 mm Hg) Log Koa (Koawin est ): 10.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00212 Octanol/air (Koa) model: 0.00483 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0712 Mackay model : 0.145 Octanol/air (Koa) model: 0.279 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.783E+004 Log Koc: 4.578 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 = 2.235 (BCF = 171.8) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 8.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.397E+005 hours (5822 days) Half-Life from Model Lake : 1.524E+006 hours (6.352E+004 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.00715 1.27 1000 Water 5.63 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 1.45 3.89e+004 0 Persistence Time: 5.55e+003 hr
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