Try beta.chemspider
N,N-Diethyl-2,5-dimethoxybenzenesulfonamide
CCN(CC)S(=O)(=O)c1cc(ccc1OC)OC
InChI=1S/C12H19NO4S/c1-5-13(6-2)18(14,15)12-9-10(16-3)7-8-11(12)17-4/h7-9H,5-6H2,1-4H3
QJJTULIRQGNCQA-UHFFFAOYSA-N
CSID:1707980, http://www.chemspider.com/Chemical-Structure.1707980.html (accessed 22:40, May 14, 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) = 2.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.70 (Adapted Stein & Brown method) Melting Pt (deg C): 135.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-006 (Modified Grain method) Subcooled liquid VP: 3.59E-005 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): 235.1 log Kow used: 2.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.324 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.207E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.19 (KowWin est) Log Kaw used: -6.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8812 Biowin2 (Non-Linear Model) : 0.9740 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4789 (weeks-months) Biowin4 (Primary Survey Model) : 3.6076 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4145 Biowin6 (MITI Non-Linear Model): 0.1942 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6395 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): 0.00479 Pa (3.59E-005 mm Hg) Log Koa (Koawin est ): 8.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000627 Octanol/air (Koa) model: 7.38E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0221 Mackay model : 0.0477 Octanol/air (Koa) model: 0.00587 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.3430 E-12 cm3/molecule-sec Half-Life = 0.458 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.499 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0349 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 514.2 Log Koc: 2.711 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 = 0.987 (BCF = 9.714) log Kow used: 2.19 (estimated) Volatilization from Water: Henry LC: 1.26E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.683E+004 hours (3201 days) Half-Life from Model Lake : 8.382E+005 hours (3.493E+004 days) Removal In Wastewater Treatment: Total removal: 2.46 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.37 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 0.0951 11 1000 Water 21.2 900 1000 Soil 78.6 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 1.34e+003 hr
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