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N-(1,3-Benzodioxol-5-ylmethyl)-5-ethoxy-2,4-dimethylbenzenesulfonamide
CCOc1cc(c(cc1C)C)S(=O)(=O)NCc2ccc3c(c2)OCO3
InChI=1S/C18H21NO5S/c1-4-22-16-9-18(13(3)7-12(16)2)25(20,21)19-10-14-5-6-15-17(8-14)24-11-23-15/h5-9,19H,4,10-11H2,1-3H3
UOBVKGSGJOYEBR-UHFFFAOYSA-N
CSID:1080691, http://www.chemspider.com/Chemical-Structure.1080691.html (accessed 09:58, Apr 25, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.60 (Adapted Stein & Brown method) Melting Pt (deg C): 206.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.18E-010 (Modified Grain method) Subcooled liquid VP: 5.98E-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): 17.56 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.843 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.955E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -7.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1211 Biowin2 (Non-Linear Model) : 0.0037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1709 (months ) Biowin4 (Primary Survey Model) : 3.2440 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0660 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8030 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): 7.97E-006 Pa (5.98E-008 mm Hg) Log Koa (Koawin est ): 10.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.376 Octanol/air (Koa) model: 0.00351 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.968 Octanol/air (Koa) model: 0.219 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.8159 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.033 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 346.3 Log Koc: 2.539 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 = 1.523 (BCF = 33.38) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 1.33E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.392E+005 hours (3.497E+004 days) Half-Life from Model Lake : 9.155E+006 hours (3.815E+005 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 0.0179 0.665 1000 Water 16 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.311 1.3e+004 0 Persistence Time: 1.59e+003 hr
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