Try beta.chemspider
N,N-Diethyl-N~3~-[(2-nitrophenyl)sulfonyl]-beta-alaninamide
CCN(CC)C(=O)CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI=1S/C13H19N3O5S/c1-3-15(4-2)13(17)9-10-14-22(20,21)12-8-6-5-7-11(12)16(18)19/h5-8,14H,3-4,9-10H2,1-2H3
XTCDLGZRIBZHIL-UHFFFAOYSA-N
CSID:1306363, http://www.chemspider.com/Chemical-Structure.1306363.html (accessed 23:01, Jul 6, 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) = 0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.02 (Adapted Stein & Brown method) Melting Pt (deg C): 204.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.24E-010 (Modified Grain method) Subcooled liquid VP: 7.35E-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): 682.9 log Kow used: 0.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1043.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.864E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.81 (KowWin est) Log Kaw used: -12.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4958 Biowin2 (Non-Linear Model) : 0.1846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2475 (months ) Biowin4 (Primary Survey Model) : 3.4696 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0973 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3828 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): 9.8E-006 Pa (7.35E-008 mm Hg) Log Koa (Koawin est ): 13.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.306 Octanol/air (Koa) model: 6.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.917 Mackay model : 0.961 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.7833 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.221 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2514 Log Koc: 3.400 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: 0.81 (estimated) Volatilization from Water: Henry LC: 6.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.695E+011 hours (7.061E+009 days) Half-Life from Model Lake : 1.849E+012 hours (7.703E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.18e-006 4.44 1000 Water 45.2 1.44e+003 1000 Soil 54.7 2.88e+003 1000 Sediment 0.0936 1.3e+004 0 Persistence Time: 1.25e+003 hr
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