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4-Methyl-N-[(4-methylphenyl)sulfonyl]benzamide
Cc1ccc(cc1)C(=O)NS(=O)(=O)c2ccc(cc2)C
InChI=1S/C15H15NO3S/c1-11-3-7-13(8-4-11)15(17)16-20(18,19)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,16,17)
PKNBPSWKOWSXJH-UHFFFAOYSA-N
CSID:252302, http://www.chemspider.com/Chemical-Structure.252302.html (accessed 21:58, Apr 23, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.89 (Adapted Stein & Brown method) Melting Pt (deg C): 205.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.69E-010 (Modified Grain method) Subcooled liquid VP: 6.99E-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): 21.2 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.302 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.561E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -7.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7191 Biowin2 (Non-Linear Model) : 0.5135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4100 (weeks-months) Biowin4 (Primary Survey Model) : 3.2932 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0000 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6709 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): 9.32E-006 Pa (6.99E-008 mm Hg) Log Koa (Koawin est ): 11.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.322 Octanol/air (Koa) model: 0.0372 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 0.748 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.5005 E-12 cm3/molecule-sec Half-Life = 0.930 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.161 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3250 Log Koc: 3.512 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 = 1.847 (BCF = 70.26) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 3.3E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.018E+006 hours (1.257E+005 days) Half-Life from Model Lake : 3.292E+007 hours (1.372E+006 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 0.0398 22.3 1000 Water 12.3 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.569 8.1e+003 0 Persistence Time: 1.76e+003 hr
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