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N-(5-Methyl-1,3,4-thiadiazol-2-yl)-4-[(2-pyridinylmethyl)sulfamoyl]benzamide
Cc1nnc(s1)NC(=O)c2ccc(cc2)S(=O)(=O)NCc3ccccn3
InChI=1S/C16H15N5O3S2/c1-11-20-21-16(25-11)19-15(22)12-5-7-14(8-6-12)26(23,24)18-10-13-4-2-3-9-17-13/h2-9,18H,10H2,1H3,(H,19,21,22)
LOLPYGDCYLPGGA-UHFFFAOYSA-N
CSID:12257151, http://www.chemspider.com/Chemical-Structure.12257151.html (accessed 02:41, May 27, 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 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.12 (Adapted Stein & Brown method) Melting Pt (deg C): 277.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-014 (Modified Grain method) Subcooled liquid VP: 7.37E-012 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): 1.595e+004 log Kow used: 0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5182.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.09E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.920E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (KowWin est) Log Kaw used: -18.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6724 Biowin2 (Non-Linear Model) : 0.2909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9953 (months ) Biowin4 (Primary Survey Model) : 3.4040 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3018 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2333 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): 9.83E-010 Pa (7.37E-012 mm Hg) Log Koa (Koawin est ): 19.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.05E+003 Octanol/air (Koa) model: 4.88E+006 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 = 10.8216 E-12 cm3/molecule-sec Half-Life = 0.988 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.861 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 : 1864 Log Koc: 3.270 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: 0.76 (estimated) Volatilization from Water: Henry LC: 7.09E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.63E+017 hours (6.79E+015 days) Half-Life from Model Lake : 1.778E+018 hours (7.407E+016 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 1.85e-008 23.7 1000 Water 45.6 1.44e+003 1000 Soil 54.3 2.88e+003 1000 Sediment 0.0938 1.3e+004 0 Persistence Time: 1.24e+003 hr
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