Try beta.chemspider
N-{4-[(3,5-Dimethylphenyl)sulfamoyl]phenyl}-4-methylbenzenesulfonamide
Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)S(=O)(=O)Nc3cc(cc(c3)C)C
InChI=1S/C21H22N2O4S2/c1-15-4-8-20(9-5-15)28(24,25)22-18-6-10-21(11-7-18)29(26,27)23-19-13-16(2)12-17(3)14-19/h4-14,22-23H,1-3H3
FCCOUWVCLZCTBR-UHFFFAOYSA-N
CSID:874882, http://www.chemspider.com/Chemical-Structure.874882.html (accessed 06:19, Jun 5, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.39 (Adapted Stein & Brown method) Melting Pt (deg C): 258.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-013 (Modified Grain method) Subcooled liquid VP: 8.63E-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): 0.1259 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00062873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.102E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -9.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.168 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7066 Biowin2 (Non-Linear Model) : 0.2020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0232 (months ) Biowin4 (Primary Survey Model) : 3.0210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3539 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3290 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): 1.15E-008 Pa (8.63E-011 mm Hg) Log Koa (Koawin est ): 14.168 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 261 Octanol/air (Koa) model: 36.1 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 = 200.4080 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 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 : 1.78E+005 Log Koc: 5.250 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 = 3.083 (BCF = 1211) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 1.35E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.999E+007 hours (3.75E+006 days) Half-Life from Model Lake : 9.817E+008 hours (4.09E+007 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.0259 1.28 1000 Water 9.28 1.44e+003 1000 Soil 67.4 2.88e+003 1000 Sediment 23.2 1.3e+004 0 Persistence Time: 2.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight