Try beta.chemspider
5-Amino-2-anilino-1,3-thiazole-4-carboxamide
c1ccc(cc1)Nc2nc(c(s2)N)C(=O)N
InChI=1S/C10H10N4OS/c11-8(15)7-9(12)16-10(14-7)13-6-4-2-1-3-5-6/h1-5H,12H2,(H2,11,15)(H,13,14)
MACABQGABUJNEY-UHFFFAOYSA-N
CSID:12551878, http://www.chemspider.com/Chemical-Structure.12551878.html (accessed 02:41, Jul 2, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.52 (Adapted Stein & Brown method) Melting Pt (deg C): 192.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-009 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 1475 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5021e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.158E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -17.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5068 Biowin2 (Non-Linear Model) : 0.5886 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3793 (weeks-months) Biowin4 (Primary Survey Model) : 3.5033 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1325 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5464 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): 4.27E-005 Pa (3.2E-007 mm Hg) Log Koa (Koawin est ): 18.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0703 Octanol/air (Koa) model: 1.78E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.717 Mackay model : 0.849 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.9548 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.856 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 527.1 Log Koc: 2.722 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 = 0.464 (BCF = 2.913) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 1.09E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.222E+015 hours (3.426E+014 days) Half-Life from Model Lake : 8.969E+016 hours (3.737E+015 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 5.68e-012 1.71 1000 Water 32.7 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.19e+003 hr
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