Try beta.chemspider
N-[2-(Diethylamino)ethyl]-2,3,4-trimethoxybenzenesulfonamide
CCN(CC)CCNS(=O)(=O)c1ccc(c(c1OC)OC)OC
InChI=1S/C15H26N2O5S/c1-6-17(7-2)11-10-16-23(18,19)13-9-8-12(20-3)14(21-4)15(13)22-5/h8-9,16H,6-7,10-11H2,1-5H3
CZKTZKCTDWOZEJ-UHFFFAOYSA-N
CSID:2291235, http://www.chemspider.com/Chemical-Structure.2291235.html (accessed 00:01, May 18, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.25 (Adapted Stein & Brown method) Melting Pt (deg C): 185.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-008 (Modified Grain method) Subcooled liquid VP: 7.65E-007 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): 8806 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 497.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.282E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -11.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7731 Biowin2 (Non-Linear Model) : 0.9316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0044 (months ) Biowin4 (Primary Survey Model) : 3.2913 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3985 Biowin6 (MITI Non-Linear Model): 0.0918 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1895 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): 0.000102 Pa (7.65E-007 mm Hg) Log Koa (Koawin est ): 12.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0294 Octanol/air (Koa) model: 0.288 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.515 Mackay model : 0.702 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.4230 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.848 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5746 Log Koc: 3.759 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 = 0.090 (BCF = 1.232) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 2.23E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.887E+009 hours (2.036E+008 days) Half-Life from Model Lake : 5.331E+010 hours (2.221E+009 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 5.76e-006 1.7 1000 Water 42.9 1.44e+003 1000 Soil 57 2.88e+003 1000 Sediment 0.0923 1.3e+004 0 Persistence Time: 1.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight