N-(4-Isopropoxyphenyl)-4-methylbenzenesulfonamide
Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)OC(C)C
InChI=1S/C16H19NO3S/c1-12(2)20-15-8-6-14(7-9-15)17-21(18,19)16-10-4-13(3)5-11-16/h4-12,17H,1-3H3
FBKCHMDLFIWFMF-UHFFFAOYSA-N
CSID:653601, http://www.chemspider.com/Chemical-Structure.653601.html (accessed 18:41, Apr 19, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.01 (Adapted Stein & Brown method) Melting Pt (deg C): 165.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.96E-008 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 3.142 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46509 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.901E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -5.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7887 Biowin2 (Non-Linear Model) : 0.8172 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3913 (weeks-months) Biowin4 (Primary Survey Model) : 3.4157 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0562 Biowin6 (MITI Non-Linear Model): 0.0227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4461 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): 0.000256 Pa (1.92E-006 mm Hg) Log Koa (Koawin est ): 10.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0117 Octanol/air (Koa) model: 0.00331 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.297 Mackay model : 0.484 Octanol/air (Koa) model: 0.209 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.2923 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.552 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.391 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3538 Log Koc: 3.549 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 = 2.510 (BCF = 323.7) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 2.68E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.818E+004 hours (1591 days) Half-Life from Model Lake : 4.166E+005 hours (1.736E+004 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.111 5.1 1000 Water 13.9 900 1000 Soil 81.1 1.8e+003 1000 Sediment 4.88 8.1e+003 0 Persistence Time: 1.38e+003 hr
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