Try beta.chemspider
4-Ethoxy-N-ethyl-3-methyl-N-[2-(4-morpholinyl)-2-oxoethyl]benzenesulfonamide
CCN(CC(=O)N1CCOCC1)S(=O)(=O)c2ccc(c(c2)C)OCC
InChI=1S/C17H26N2O5S/c1-4-19(13-17(20)18-8-10-23-11-9-18)25(21,22)15-6-7-16(24-5-2)14(3)12-15/h6-7,12H,4-5,8-11,13H2,1-3H3
QNZTUGPLQLNYFJ-UHFFFAOYSA-N
CSID:4961135, http://www.chemspider.com/Chemical-Structure.4961135.html (accessed 13:44, Aug 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.59 (Adapted Stein & Brown method) Melting Pt (deg C): 211.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.29E-010 (Modified Grain method) Subcooled liquid VP: 3.16E-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): 713.6 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1780.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.247E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -12.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.969 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6205 Biowin2 (Non-Linear Model) : 0.4589 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1846 (months ) Biowin4 (Primary Survey Model) : 3.5175 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2274 Biowin6 (MITI Non-Linear Model): 0.0420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0303 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): 4.21E-006 Pa (3.16E-008 mm Hg) Log Koa (Koawin est ): 12.969 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.712 Octanol/air (Koa) model: 2.29 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.1348 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.544 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 680.8 Log Koc: 2.833 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 = 0.500 (BCF = 3.162) log Kow used: 0.95 (estimated) Volatilization from Water: Henry LC: 2.34E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.816E+010 hours (2.007E+009 days) Half-Life from Model Lake : 5.254E+011 hours (2.189E+010 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.01e-005 3.09 1000 Water 43.8 1.44e+003 1000 Soil 56.1 2.88e+003 1000 Sediment 0.0928 1.3e+004 0 Persistence Time: 1.28e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight