4-Ethoxy-N-(2-furylmethyl)-2,5-dimethylbenzenesulfonamide
CCOc1cc(c(cc1C)S(=O)(=O)NCc2ccco2)C
InChI=1S/C15H19NO4S/c1-4-19-14-8-12(3)15(9-11(14)2)21(17,18)16-10-13-6-5-7-20-13/h5-9,16H,4,10H2,1-3H3
SOUSHSIVYXCIPE-UHFFFAOYSA-N
CSID:1671245, http://www.chemspider.com/Chemical-Structure.1671245.html (accessed 15:57, Mar 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.45 (Adapted Stein & Brown method) Melting Pt (deg C): 173.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-008 (Modified Grain method) Subcooled liquid VP: 2.1E-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): 9.476 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6509 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.14E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.620E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -6.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8415 Biowin2 (Non-Linear Model) : 0.8827 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3077 (weeks-months) Biowin4 (Primary Survey Model) : 3.3414 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1051 Biowin6 (MITI Non-Linear Model): 0.0281 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2675 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): 0.00028 Pa (2.1E-006 mm Hg) Log Koa (Koawin est ): 10.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0107 Octanol/air (Koa) model: 0.0032 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.279 Mackay model : 0.462 Octanol/air (Koa) model: 0.204 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.4809 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.984 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.736E+004 Log Koc: 4.240 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 = 2.057 (BCF = 114) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 7.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.442E+005 hours (6010 days) Half-Life from Model Lake : 1.574E+006 hours (6.557E+004 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 0.0403 1.97 1000 Water 14.5 900 1000 Soil 84.2 1.8e+003 1000 Sediment 1.27 8.1e+003 0 Persistence Time: 1.37e+003 hr
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