Try beta.chemspider
2-Amino-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
Cc1c(sc(n1)N)C(=O)Nc2ccccc2
InChI=1S/C11H11N3OS/c1-7-9(16-11(12)13-7)10(15)14-8-5-3-2-4-6-8/h2-6H,1H3,(H2,12,13)(H,14,15)
CACOMUHPQMDEJQ-UHFFFAOYSA-N
CSID:642732, http://www.chemspider.com/Chemical-Structure.642732.html (accessed 18:25, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.82 (Adapted Stein & Brown method) Melting Pt (deg C): 186.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-008 (Modified Grain method) Subcooled liquid VP: 6.99E-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): 488.7 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 465.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.045E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -13.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7956 Biowin2 (Non-Linear Model) : 0.9457 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4416 (weeks-months) Biowin4 (Primary Survey Model) : 3.5446 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0696 Biowin6 (MITI Non-Linear Model): 0.0255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6403 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): 9.32E-005 Pa (6.99E-007 mm Hg) Log Koa (Koawin est ): 15.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0322 Octanol/air (Koa) model: 2.13E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.538 Mackay model : 0.72 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.9525 E-12 cm3/molecule-sec Half-Life = 0.767 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.199 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.629 (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 = 0.902 (BCF = 7.975) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 3.39E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.638E+012 hours (1.099E+011 days) Half-Life from Model Lake : 2.878E+013 hours (1.199E+012 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 8.18e-009 18.4 1000 Water 21.6 900 1000 Soil 78.3 1.8e+003 1000 Sediment 0.0921 8.1e+003 0 Persistence Time: 1.46e+003 hr
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