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N-[3-(Dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
Cc1ccc(cc1)N(CC(CN(C)C)O)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-]
InChI=1S/C18H23N3O5S/c1-14-4-6-15(7-5-14)20(13-17(22)12-19(2)3)27(25,26)18-10-8-16(9-11-18)21(23)24/h4-11,17,22H,12-13H2,1-3H3
RIMYGYJJTHFXFJ-UHFFFAOYSA-N
CSID:2159059, http://www.chemspider.com/Chemical-Structure.2159059.html (accessed 17:24, 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) = 2.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.42 (Adapted Stein & Brown method) Melting Pt (deg C): 228.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-013 (Modified Grain method) Subcooled liquid VP: 1.76E-011 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): 186.4 log Kow used: 2.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 182.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.64E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.222E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.19 (KowWin est) Log Kaw used: -13.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2633 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9904 (months ) Biowin4 (Primary Survey Model) : 2.9446 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4135 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7283 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): 2.35E-009 Pa (1.76E-011 mm Hg) Log Koa (Koawin est ): 15.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28E+003 Octanol/air (Koa) model: 1.4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.7192 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.109 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1005 Log Koc: 3.002 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 = 0.340 (BCF = 2.186) log Kow used: 2.19 (estimated) Volatilization from Water: Henry LC: 6.64E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.749E+012 hours (7.288E+010 days) Half-Life from Model Lake : 1.908E+013 hours (7.95E+011 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 0.000329 2.22 1000 Water 19.4 1.44e+003 1000 Soil 80.5 2.88e+003 1000 Sediment 0.0986 1.3e+004 0 Persistence Time: 2.08e+003 hr
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