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4-Fluoro-N-(2-isopropyl-6-methylphenyl)benzenesulfonamide
Cc1cccc(c1NS(=O)(=O)c2ccc(cc2)F)C(C)C
InChI=1S/C16H18FNO2S/c1-11(2)15-6-4-5-12(3)16(15)18-21(19,20)14-9-7-13(17)8-10-14/h4-11,18H,1-3H3
ULVDRFCAEHOXTJ-UHFFFAOYSA-N
CSID:775854, http://www.chemspider.com/Chemical-Structure.775854.html (accessed 16:05, Jun 14, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.28 (Adapted Stein & Brown method) Melting Pt (deg C): 156.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-007 (Modified Grain method) Subcooled liquid VP: 4.41E-006 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): 0.8244 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25773 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.861E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -4.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0994 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9632 (months ) Biowin4 (Primary Survey Model) : 3.2807 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0949 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4442 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): 0.000588 Pa (4.41E-006 mm Hg) Log Koa (Koawin est ): 9.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0051 Octanol/air (Koa) model: 0.000711 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.156 Mackay model : 0.29 Octanol/air (Koa) model: 0.0538 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.8602 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.949 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.453E+004 Log Koc: 4.162 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 = 3.024 (BCF = 1056) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 5.84E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1759 hours (73.31 days) Half-Life from Model Lake : 1.934E+004 hours (805.9 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.35 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 0.0813 3.9 1000 Water 9.81 1.44e+003 1000 Soil 69.1 2.88e+003 1000 Sediment 21 1.3e+004 0 Persistence Time: 2.09e+003 hr
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