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4-Amino-N-(4-methoxyphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
COc1ccc(cc1)NC(=O)c2c([nH]c(=S)s2)N
InChI=1S/C11H11N3O2S2/c1-16-7-4-2-6(3-5-7)13-10(15)8-9(12)14-11(17)18-8/h2-5H,12H2,1H3,(H,13,15)(H,14,17)
WNLBOCUCNJBKEL-UHFFFAOYSA-N
CSID:591582, http://www.chemspider.com/Chemical-Structure.591582.html (accessed 20:04, Jul 6, 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) = -0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.09 (Adapted Stein & Brown method) Melting Pt (deg C): 224.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-011 (Modified Grain method) Subcooled liquid VP: 5.97E-009 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): 1420 log Kow used: -0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.126E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.31 (KowWin est) Log Kaw used: -12.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.736 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1890 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4428 (weeks-months) Biowin4 (Primary Survey Model) : 3.9613 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2201 Biowin6 (MITI Non-Linear Model): 0.0599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1622 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): 7.96E-007 Pa (5.97E-009 mm Hg) Log Koa (Koawin est ): 11.736 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.77 Octanol/air (Koa) model: 0.134 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.914 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.2891 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.935 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 41.16 Log Koc: 1.614 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: -0.31 (estimated) Volatilization from Water: Henry LC: 2.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.464E+010 hours (1.86E+009 days) Half-Life from Model Lake : 4.87E+011 hours (2.029E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.79e-005 1.85 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 977 hr
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