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5-Bromo-N-cyclohexyl-2-methoxy-N,4-dimethylbenzenesulfonamide
Cc1cc(c(cc1Br)S(=O)(=O)N(C)C2CCCCC2)OC
InChI=1S/C15H22BrNO3S/c1-11-9-14(20-3)15(10-13(11)16)21(18,19)17(2)12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3
RBNGEZNUEDCTAQ-UHFFFAOYSA-N
CSID:12245933, http://www.chemspider.com/Chemical-Structure.12245933.html (accessed 16:15, Jul 8, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.32 (Adapted Stein & Brown method) Melting Pt (deg C): 175.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-008 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 0.3182 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7479 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.62E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.773E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -5.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6446 Biowin2 (Non-Linear Model) : 0.2337 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0986 (months ) Biowin4 (Primary Survey Model) : 3.1599 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1244 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2683 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): 0.00018 Pa (1.35E-006 mm Hg) Log Koa (Koawin est ): 10.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0167 Octanol/air (Koa) model: 0.00432 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.376 Mackay model : 0.571 Octanol/air (Koa) model: 0.257 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.0314 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.206 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2423 Log Koc: 3.384 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 = 3.023 (BCF = 1055) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 9.62E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.181E+004 hours (492 days) Half-Life from Model Lake : 1.29E+005 hours (5374 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.0998 6.41 1000 Water 9.12 1.44e+003 1000 Soil 71.2 2.88e+003 1000 Sediment 19.6 1.3e+004 0 Persistence Time: 2.28e+003 hr
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