Try beta.chemspider
N-(3,4-Difluorophenyl)-2,5-dimethylbenzenesulfonamide
CC1=CC(=C(C=C1)C)S(=O)(=O)NC2=CC(=C(C=C2)F)F
InChI=1S/C14H13F2NO2S/c1-9-3-4-10(2)14(7-9)20(18,19)17-11-5-6-12(15)13(16)8-11/h3-8,17H,1-2H3
WHARGEQCVSYZPH-UHFFFAOYSA-N
CSID:6798484, http://www.chemspider.com/Chemical-Structure.6798484.html (accessed 19:07, Apr 24, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.40 (Adapted Stein & Brown method) Melting Pt (deg C): 148.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.05E-007 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 3.8 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.532 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.258E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -4.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9046 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5785 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0054 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4800 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): 0.00169 Pa (1.27E-005 mm Hg) Log Koa (Koawin est ): 8.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00177 Octanol/air (Koa) model: 0.00021 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0601 Mackay model : 0.124 Octanol/air (Koa) model: 0.0165 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.6421 E-12 cm3/molecule-sec Half-Life = 0.545 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.535 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7717 Log Koc: 3.887 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 = 2.478 (BCF = 300.7) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 3.86E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2617 hours (109 days) Half-Life from Model Lake : 2.87E+004 hours (1196 days) Removal In Wastewater Treatment: Total removal: 36.34 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0943 13.1 1000 Water 5.93 4.32e+003 1000 Soil 90.4 8.64e+003 1000 Sediment 3.57 3.89e+004 0 Persistence Time: 4.95e+003 hr
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