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N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)-4-propoxybenzamide
CCCOc1ccc(cc1)C(=O)Nc2nc(c(s2)CC)c3ccccc3
InChI=1S/C21H22N2O2S/c1-3-14-25-17-12-10-16(11-13-17)20(24)23-21-22-19(18(4-2)26-21)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,22,23,24)
SMFAAOWRCSZHLJ-UHFFFAOYSA-N
CSID:3490660, http://www.chemspider.com/Chemical-Structure.3490660.html (accessed 07:20, Jun 5, 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) = 6.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.95 (Adapted Stein & Brown method) Melting Pt (deg C): 239.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-012 (Modified Grain method) Subcooled liquid VP: 9.09E-010 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): 0.01989 log Kow used: 6.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016889 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.055E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.32 (KowWin est) Log Kaw used: -12.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0979 Biowin2 (Non-Linear Model) : 0.9941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2241 (months ) Biowin4 (Primary Survey Model) : 3.5379 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0616 Biowin6 (MITI Non-Linear Model): 0.0181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4234 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): 1.21E-007 Pa (9.09E-010 mm Hg) Log Koa (Koawin est ): 18.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.8 Octanol/air (Koa) model: 1.23E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.9356 E-12 cm3/molecule-sec Half-Life = 0.298 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.572 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.752E+004 Log Koc: 4.760 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 = 4.163 (BCF = 1.455e+004) log Kow used: 6.32 (estimated) Volatilization from Water: Henry LC: 1.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.099E+011 hours (4.579E+009 days) Half-Life from Model Lake : 1.199E+012 hours (4.995E+010 days) Removal In Wastewater Treatment: Total removal: 93.13 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.35 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 3.83e-005 7.14 1000 Water 1.8 1.44e+003 1000 Soil 46.4 2.88e+003 1000 Sediment 51.8 1.3e+004 0 Persistence Time: 5.67e+003 hr
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