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N-[2-(3,4-Diethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CCOc1ccc(cc1OCC)CCNS(=O)(=O)c2ccc(cc2)OC
InChI=1S/C19H25NO5S/c1-4-24-18-11-6-15(14-19(18)25-5-2)12-13-20-26(21,22)17-9-7-16(23-3)8-10-17/h6-11,14,20H,4-5,12-13H2,1-3H3
OTAYYNKIPXOFMB-UHFFFAOYSA-N
CSID:503963, http://www.chemspider.com/Chemical-Structure.503963.html (accessed 05:59, May 9, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.92 (Adapted Stein & Brown method) Melting Pt (deg C): 208.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-010 (Modified Grain method) Subcooled liquid VP: 4.39E-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): 2.606 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15666 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.427E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -8.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.570 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0173 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1114 (months ) Biowin4 (Primary Survey Model) : 3.4631 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3202 Biowin6 (MITI Non-Linear Model): 0.0833 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4196 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): 5.85E-006 Pa (4.39E-008 mm Hg) Log Koa (Koawin est ): 12.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.513 Octanol/air (Koa) model: 0.912 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.8278 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.693 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.063E+004 Log Koc: 4.957 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 = 2.182 (BCF = 152.1) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 3.62E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.151E+007 hours (1.313E+006 days) Half-Life from Model Lake : 3.437E+008 hours (1.432E+007 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 0.00465 3.39 1000 Water 9.08 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.43 1.3e+004 0 Persistence Time: 2.77e+003 hr
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