2,6-Difluoro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
Fc1cccc(F)c1S(=O)(=O)Nc2cc(OC)c(OC)c(OC)c2 CopyCopied
InChI=1S/C15H15F2NO5S/c1-21-12-7-9(8-13(22-2)14(12)23-3)18-24(19,20)15-10(16)5-4-6-11(15)17/h4-8,18H,1-3H3 CopyCopied
MERFLQODWKDMSB-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
ZINC03532623 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.16 (Adapted Stein & Brown method) Melting Pt (deg C): 184.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-008 (Modified Grain method) Subcooled liquid VP: 8.62E-007 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): 36.56 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1682 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.406E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -8.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6478 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4168 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5876 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3059 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6543 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): 0.000115 Pa (8.62E-007 mm Hg) Log Koa (Koawin est ): 11.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0261 Octanol/air (Koa) model: 0.0317 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.485 Mackay model : 0.676 Octanol/air (Koa) model: 0.717 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.4888 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): 0.581 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4861 Log Koc: 3.687 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 = 1.259 (BCF = 18.15) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 6.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.689E+007 hours (7.039E+005 days) Half-Life from Model Lake : 1.843E+008 hours (7.679E+006 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 0.000412 1.27 1000 Water 11.7 4.32e+003 1000 Soil 88.2 8.64e+003 1000 Sediment 0.114 3.89e+004 0 Persistence Time: 4.79e+003 hr
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