Try beta.chemspider
4-Methyl-N-[4-(4-methylphenoxy)phenyl]benzenesulfonamide
Cc1ccc(cc1)Oc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)C
InChI=1S/C20H19NO3S/c1-15-3-9-18(10-4-15)24-19-11-7-17(8-12-19)21-25(22,23)20-13-5-16(2)6-14-20/h3-14,21H,1-2H3
LAVMAUDQBWHFHS-UHFFFAOYSA-N
CSID:1025161, http://www.chemspider.com/Chemical-Structure.1025161.html (accessed 04:48, May 1, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.95 (Adapted Stein & Brown method) Melting Pt (deg C): 209.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-010 (Modified Grain method) Subcooled liquid VP: 3.9E-008 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): 0.06801 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018946 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.920E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -6.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8205 Biowin2 (Non-Linear Model) : 0.8010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2103 (months ) Biowin4 (Primary Survey Model) : 3.2779 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0374 Biowin6 (MITI Non-Linear Model): 0.0134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8746 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): 5.2E-006 Pa (3.9E-008 mm Hg) Log Koa (Koawin est ): 12.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.577 Octanol/air (Koa) model: 0.583 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.0499 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.564 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.382E+004 Log Koc: 4.642 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 = 3.753 (BCF = 5661) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 6.2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.775E+005 hours (7397 days) Half-Life from Model Lake : 1.937E+006 hours (8.07E+004 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.0482 5.13 1000 Water 3.65 1.44e+003 1000 Soil 44.8 2.88e+003 1000 Sediment 51.5 1.3e+004 0 Persistence Time: 3.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight