Try beta.chemspider
N-{4-[(3,4-Dimethylphenyl)sulfamoyl]phenyl}-4-methoxybenzenesulfonamide
Cc1ccc(cc1C)NS(=O)(=O)c2ccc(cc2)NS(=O)(=O)c3ccc(cc3)OC
InChI=1S/C21H22N2O5S2/c1-15-4-5-18(14-16(15)2)23-30(26,27)20-10-6-17(7-11-20)22-29(24,25)21-12-8-19(28-3)9-13-21/h4-14,22-23H,1-3H3
LSAOBHAIROZONO-UHFFFAOYSA-N
CSID:1105521, http://www.chemspider.com/Chemical-Structure.1105521.html (accessed 13:54, Jun 16, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.45 (Adapted Stein & Brown method) Melting Pt (deg C): 263.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-013 (Modified Grain method) Subcooled liquid VP: 4.18E-011 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): 0.2498 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010287 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.376E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -10.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7762 Biowin2 (Non-Linear Model) : 0.5176 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0046 (months ) Biowin4 (Primary Survey Model) : 3.1435 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2474 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8587 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): 5.57E-009 Pa (4.18E-011 mm Hg) Log Koa (Koawin est ): 14.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 538 Octanol/air (Koa) model: 233 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.3341 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.848 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.984E+004 Log Koc: 4.902 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 = 2.724 (BCF = 529.6) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 7.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.704E+009 hours (7.101E+007 days) Half-Life from Model Lake : 1.859E+010 hours (7.746E+008 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.0301 1.7 1000 Water 10.7 1.44e+003 1000 Soil 79.8 2.88e+003 1000 Sediment 9.41 1.3e+004 0 Persistence Time: 2.07e+003 hr
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