Try beta.chemspider
2,3,5,6-Tetramethyl-N-(2-methyl-2-propanyl)benzenesulfonamide
Cc1cc(c(c(c1C)S(=O)(=O)NC(C)(C)C)C)C
InChI=1S/C14H23NO2S/c1-9-8-10(2)12(4)13(11(9)3)18(16,17)15-14(5,6)7/h8,15H,1-7H3
RBUWDCGPYHGGNP-UHFFFAOYSA-N
CSID:4964437, http://www.chemspider.com/Chemical-Structure.4964437.html (accessed 13:10, Apr 25, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.61 (Adapted Stein & Brown method) Melting Pt (deg C): 133.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-006 (Modified Grain method) Subcooled liquid VP: 4.03E-005 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): 3.297 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6638 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.494E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -3.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6540 Biowin2 (Non-Linear Model) : 0.4423 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0923 (months ) Biowin4 (Primary Survey Model) : 3.0315 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1536 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3194 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): 0.00537 Pa (4.03E-005 mm Hg) Log Koa (Koawin est ): 8.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000558 Octanol/air (Koa) model: 4.58E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0198 Mackay model : 0.0428 Octanol/air (Koa) model: 0.00365 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.3152 E-12 cm3/molecule-sec Half-Life = 2.012 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.148 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0313 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6747 Log Koc: 3.829 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 = 2.678 (BCF = 476.9) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 3.22E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 300.1 hours (12.5 days) Half-Life from Model Lake : 3412 hours (142.2 days) Removal In Wastewater Treatment: Total removal: 50.20 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.64 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.7 48.3 1000 Water 11.8 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 9.03 1.3e+004 0 Persistence Time: 1.85e+003 hr
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