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4-Fluoro-N-(4-methylphenyl)-N-[2-(4-morpholinyl)-2-oxoethyl]benzenesulfonamide
Cc1ccc(cc1)N(CC(=O)N2CCOCC2)S(=O)(=O)c3ccc(cc3)F
InChI=1S/C19H21FN2O4S/c1-15-2-6-17(7-3-15)22(14-19(23)21-10-12-26-13-11-21)27(24,25)18-8-4-16(20)5-9-18/h2-9H,10-14H2,1H3
PPOGBOHQOPOPRH-UHFFFAOYSA-N
CSID:945385, http://www.chemspider.com/Chemical-Structure.945385.html (accessed 05:01, May 13, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.61 (Adapted Stein & Brown method) Melting Pt (deg C): 222.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.39E-011 (Modified Grain method) Subcooled liquid VP: 8.23E-009 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): 43.1 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 106.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.15E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.656E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -10.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3318 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7872 (months ) Biowin4 (Primary Survey Model) : 3.4221 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0744 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5783 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): 1.1E-006 Pa (8.23E-009 mm Hg) Log Koa (Koawin est ): 12.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.73 Octanol/air (Koa) model: 1.62 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.2151 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2209 Log Koc: 3.344 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 = 1.012 (BCF = 10.27) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 6.15E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.886E+009 hours (7.858E+007 days) Half-Life from Model Lake : 2.057E+010 hours (8.573E+008 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 0.000628 3.28 1000 Water 18.8 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 0.1 1.3e+004 0 Persistence Time: 2.1e+003 hr
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