Try beta.chemspider
N-(5-Amino-1,3,4-thiadiazol-2-yl)-4-ethylbenzenesulfonamide
CCc1ccc(cc1)S(=O)(=O)Nc2nnc(s2)N
InChI=1S/C10H12N4O2S2/c1-2-7-3-5-8(6-4-7)18(15,16)14-10-13-12-9(11)17-10/h3-6H,2H2,1H3,(H2,11,12)(H,13,14)
PLYCEJBHUPEDQX-UHFFFAOYSA-N
CSID:690522, http://www.chemspider.com/Chemical-Structure.690522.html (accessed 15:10, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.27 (Adapted Stein & Brown method) Melting Pt (deg C): 204.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.08E-010 (Modified Grain method) Subcooled liquid VP: 7.25E-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): 395.4 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 471.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.592E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -11.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4331 Biowin2 (Non-Linear Model) : 0.0864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3610 (weeks-months) Biowin4 (Primary Survey Model) : 3.2606 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3139 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0248 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): 9.67E-006 Pa (7.25E-008 mm Hg) Log Koa (Koawin est ): 13.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.31 Octanol/air (Koa) model: 12.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.918 Mackay model : 0.961 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.8371 E-12 cm3/molecule-sec Half-Life = 3.770 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 45.240 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 320.6 Log Koc: 2.506 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 = 0.727 (BCF = 5.334) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 3.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.829E+010 hours (1.179E+009 days) Half-Life from Model Lake : 3.086E+011 hours (1.286E+010 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 6.2e-006 90.5 1000 Water 25.9 900 1000 Soil 74 1.8e+003 1000 Sediment 0.0851 8.1e+003 0 Persistence Time: 1.35e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight