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4-Amino-N-(6-ethoxy-3-pyridazinyl)benzenesulfonamide
CCOc1ccc(nn1)NS(=O)(=O)c2ccc(cc2)N
InChI=1S/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16)
FFJIWWBSBCOKLS-UHFFFAOYSA-N
CSID:13158, http://www.chemspider.com/Chemical-Structure.13158.html (accessed 07:27, Apr 25, 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) = 0.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.58 (Adapted Stein & Brown method) Melting Pt (deg C): 213.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.64E-010 (Modified Grain method) MP (exp database): 183 deg C Subcooled liquid VP: 2.5E-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): 3416 log Kow used: 0.69 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1100 mg/L (37 deg C) Exper. Ref: MERCK INDEX (1983) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2300.6 mg/L Wat Sol (Exper. database match) = 1100.00 Exper. Ref: MERCK INDEX (1983) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.394E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.69 (KowWin est) Log Kaw used: -11.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.582 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5056 Biowin2 (Non-Linear Model) : 0.3038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3557 (weeks-months) Biowin4 (Primary Survey Model) : 3.3918 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0268 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1101 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): 3.33E-006 Pa (2.5E-008 mm Hg) Log Koa (Koawin est ): 12.582 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.9 Octanol/air (Koa) model: 0.938 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.5404 E-12 cm3/molecule-sec Half-Life = 0.319 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 248 Log Koc: 2.395 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: 0.69 (estimated) Volatilization from Water: Henry LC: 3.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.199E+010 hours (1.333E+009 days) Half-Life from Model Lake : 3.49E+011 hours (1.454E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 9.66e-006 7.65 1000 Water 43.3 900 1000 Soil 56.6 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.02e+003 hr
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