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N-{3-[(3,5-Dimethyl-1H-pyrazol-1-yl)sulfonyl]-2,6-dimethylphenyl}-N,4-dimethylbenzenesulfonamide
Cc1ccc(cc1)S(=O)(=O)N(C)c2c(ccc(c2C)S(=O)(=O)n3c(cc(n3)C)C)C
InChI=1S/C21H25N3O4S2/c1-14-7-10-19(11-8-14)29(25,26)23(6)21-15(2)9-12-20(18(21)5)30(27,28)24-17(4)13-16(3)22-24/h7-13H,1-6H3
RWUMQCFIEYTEHZ-UHFFFAOYSA-N
CSID:859203, http://www.chemspider.com/Chemical-Structure.859203.html (accessed 15:18, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.22 (Adapted Stein & Brown method) Melting Pt (deg C): 257.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-013 (Modified Grain method) Subcooled liquid VP: 9.26E-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): 0.04636 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.392E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -10.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8078 Biowin2 (Non-Linear Model) : 0.3867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8358 (months ) Biowin4 (Primary Survey Model) : 2.8594 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3541 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7704 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): 1.23E-008 Pa (9.26E-011 mm Hg) Log Koa (Koawin est ): 15.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 243 Octanol/air (Koa) model: 789 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 = 201.9448 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.143E+004 Log Koc: 4.331 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 = 3.378 (BCF = 2385) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 1.52E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.149E+008 hours (3.395E+007 days) Half-Life from Model Lake : 8.89E+009 hours (3.704E+008 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.0174 1.27 1000 Water 6.33 1.44e+003 1000 Soil 57.2 2.88e+003 1000 Sediment 36.5 1.3e+004 0 Persistence Time: 2.82e+003 hr
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