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N-Benzyl-4-(2-methyl-2-propanyl)benzenesulfonamide
CC(C)(C)c1ccc(cc1)S(=O)(=O)NCc2ccccc2
InChI=1S/C17H21NO2S/c1-17(2,3)15-9-11-16(12-10-15)21(19,20)18-13-14-7-5-4-6-8-14/h4-12,18H,13H2,1-3H3
YMBHVQLKTGIYNB-UHFFFAOYSA-N
CSID:731002, http://www.chemspider.com/Chemical-Structure.731002.html (accessed 13:41, Jun 4, 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): 420.97 (Adapted Stein & Brown method) Melting Pt (deg C): 161.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-007 (Modified Grain method) Subcooled liquid VP: 2.56E-006 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): 1.844 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.88269 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.208E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -5.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5473 Biowin2 (Non-Linear Model) : 0.2272 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3385 (weeks-months) Biowin4 (Primary Survey Model) : 3.2614 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1034 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3849 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): 0.000341 Pa (2.56E-006 mm Hg) Log Koa (Koawin est ): 9.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00879 Octanol/air (Koa) model: 0.000877 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.241 Mackay model : 0.413 Octanol/air (Koa) model: 0.0656 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9515 E-12 cm3/molecule-sec Half-Life = 0.715 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.585 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.327 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.368E+004 Log Koc: 4.804 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 = 2.729 (BCF = 536) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 1.93E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5286 hours (220.2 days) Half-Life from Model Lake : 5.781E+004 hours (2409 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 0.349 17.2 1000 Water 13.5 900 1000 Soil 77.1 1.8e+003 1000 Sediment 9.03 8.1e+003 0 Persistence Time: 1.39e+003 hr
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