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N-(3-Acetyl-2-methyl-1-benzofuran-5-yl)-2,5-dimethylbenzenesulfonamide
Cc1ccc(c(c1)S(=O)(=O)Nc2ccc3c(c2)c(c(o3)C)C(=O)C)C
InChI=1S/C19H19NO4S/c1-11-5-6-12(2)18(9-11)25(22,23)20-15-7-8-17-16(10-15)19(13(3)21)14(4)24-17/h5-10,20H,1-4H3
JNJALWPIMXCUCM-UHFFFAOYSA-N
CSID:945929, http://www.chemspider.com/Chemical-Structure.945929.html (accessed 06:09, Jun 1, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.96 (Adapted Stein & Brown method) Melting Pt (deg C): 215.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-010 (Modified Grain method) Subcooled liquid VP: 1.94E-008 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): 0.8014 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42092 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.55E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.068E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -8.644 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7482 Biowin2 (Non-Linear Model) : 0.3125 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1623 (months ) Biowin4 (Primary Survey Model) : 3.1042 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0594 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3233 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): 2.59E-006 Pa (1.94E-008 mm Hg) Log Koa (Koawin est ): 13.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16 Octanol/air (Koa) model: 3.42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.8441 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.893E+004 Log Koc: 4.690 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 = 1.925 (BCF = 84.18) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 5.55E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.994E+007 hours (8.31E+005 days) Half-Life from Model Lake : 2.176E+008 hours (9.066E+006 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.0105 1.27 1000 Water 9.02 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 8.9 1.3e+004 0 Persistence Time: 2.53e+003 hr
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