Try beta.chemspider
4-amino-N-(4-methyl-2-pyridyl)benzenesulfonamide
Cc1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N
InChI=1S/C12H13N3O2S/c1-9-6-7-14-12(8-9)15-18(16,17)11-4-2-10(13)3-5-11/h2-8H,13H2,1H3,(H,14,15)
CXQDKXNWLFJHLJ-UHFFFAOYSA-N
CSID:666288, http://www.chemspider.com/Chemical-Structure.666288.html (accessed 23:33, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.16 (Adapted Stein & Brown method) Melting Pt (deg C): 181.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-008 (Modified Grain method) Subcooled liquid VP: 1.21E-006 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): 2412 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2073.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.036E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -11.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2885 Biowin2 (Non-Linear Model) : 0.0242 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1933 (months ) Biowin4 (Primary Survey Model) : 3.2722 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1634 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1596 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): 0.000161 Pa (1.21E-006 mm Hg) Log Koa (Koawin est ): 12.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0186 Octanol/air (Koa) model: 0.593 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.402 Mackay model : 0.598 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.2824 E-12 cm3/molecule-sec Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.898 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2823 Log Koc: 3.451 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 = 0.127 (BCF = 1.339) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 1.19E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.984E+009 hours (3.327E+008 days) Half-Life from Model Lake : 8.71E+010 hours (3.629E+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 2.36e-006 5.8 1000 Water 42.3 1.44e+003 1000 Soil 57.6 2.88e+003 1000 Sediment 0.092 1.3e+004 0 Persistence Time: 1.31e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight