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N~2~-(3,4-Dimethoxyphenyl)-N-ethyl-N~2~-(methylsulfonyl)glycinamide
CCNC(=O)CN(c1ccc(c(c1)OC)OC)S(=O)(=O)C
InChI=1S/C13H20N2O5S/c1-5-14-13(16)9-15(21(4,17)18)10-6-7-11(19-2)12(8-10)20-3/h6-8H,5,9H2,1-4H3,(H,14,16)
LPBZSXWZTRHCKP-UHFFFAOYSA-N
CSID:2391485, http://www.chemspider.com/Chemical-Structure.2391485.html (accessed 09:43, May 21, 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) = 0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.54 (Adapted Stein & Brown method) Melting Pt (deg C): 203.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-009 (Modified Grain method) Subcooled liquid VP: 8.01E-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): 245.6 log Kow used: 0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.38E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.746E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.34 (KowWin est) Log Kaw used: -10.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0709 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3296 (weeks-months) Biowin4 (Primary Survey Model) : 3.7510 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4131 Biowin6 (MITI Non-Linear Model): 0.1444 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0716 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): 1.07E-005 Pa (8.01E-008 mm Hg) Log Koa (Koawin est ): 10.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.281 Octanol/air (Koa) model: 0.0178 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 0.587 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.1827 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.936 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.06 Log Koc: 1.826 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: 0.34 (estimated) Volatilization from Water: Henry LC: 7.38E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.411E+009 hours (5.88E+007 days) Half-Life from Model Lake : 1.539E+010 hours (6.414E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000161 1.87 1000 Water 45 900 1000 Soil 54.9 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 991 hr
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