Try beta.chemspider
4-Amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide
Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)N)C
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
ASWVTGNCAZCNNR-UHFFFAOYSA-N
CSID:5136, http://www.chemspider.com/Chemical-Structure.5136.html (accessed 20:33, Apr 26, 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) = 0.76 Log Kow (Exper. database match) = 0.89 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.19 (Adapted Stein & Brown method) Melting Pt (deg C): 189.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.82E-009 (Modified Grain method) MP (exp database): 198.5 deg C Subcooled liquid VP: 4.59E-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): 2846 log Kow used: 0.89 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1500 mg/L (29 deg C) Exper. Ref: MERCK INDEX (1983); at pH 7 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1416.6 mg/L Wat Sol (Exper. database match) = 1500.00 Exper. Ref: MERCK INDEX (1983); at pH 7 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.776E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.89 (exp database) Log Kaw used: -8.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4906 Biowin2 (Non-Linear Model) : 0.1549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2994 (weeks-months) Biowin4 (Primary Survey Model) : 3.2007 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1496 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6624 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): 6.12E-005 Pa (4.59E-007 mm Hg) Log Koa (Koawin est ): 8.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.049 Octanol/air (Koa) model: 0.000242 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.639 Mackay model : 0.797 Octanol/air (Koa) model: 0.019 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.5796 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.229 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 495.6 Log Koc: 2.695 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: 0.89 (expkow database) Volatilization from Water: Henry LC: 1.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.061E+006 hours (2.109E+005 days) Half-Life from Model Lake : 5.521E+007 hours (2.3E+006 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00999 4.46 1000 Water 42 900 1000 Soil 57.9 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.02e+003 hr
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