Try beta.chemspider
N-(4-Methoxybenzyl)benzenesulfonamide
COc1ccc(cc1)CNS(=O)(=O)c2ccccc2
InChI=1S/C14H15NO3S/c1-18-13-9-7-12(8-10-13)11-15-19(16,17)14-5-3-2-4-6-14/h2-10,15H,11H2,1H3
KPLYTVPELPCLHH-UHFFFAOYSA-N
CSID:746621, http://www.chemspider.com/Chemical-Structure.746621.html (accessed 11:51, May 29, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.80 (Adapted Stein & Brown method) Melting Pt (deg C): 153.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-007 (Modified Grain method) Subcooled liquid VP: 4.8E-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): 95.13 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.117 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.015E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -6.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8755 Biowin2 (Non-Linear Model) : 0.9576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5502 (weeks-months) Biowin4 (Primary Survey Model) : 3.5296 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1010 Biowin6 (MITI Non-Linear Model): 0.0398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2865 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): 0.00064 Pa (4.8E-006 mm Hg) Log Koa (Koawin est ): 9.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00469 Octanol/air (Koa) model: 0.000565 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.145 Mackay model : 0.273 Octanol/air (Koa) model: 0.0432 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1314 E-12 cm3/molecule-sec Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.552 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6352 Log Koc: 3.803 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 = 1.321 (BCF = 20.95) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 4.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.201E+005 hours (9171 days) Half-Life from Model Lake : 2.401E+006 hours (1.001E+005 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 0.0375 7.1 1000 Water 15.8 900 1000 Soil 84 1.8e+003 1000 Sediment 0.162 8.1e+003 0 Persistence Time: 1.55e+003 hr
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