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N-(4-Acetamidophenyl)-2-{[1-(4-ethylphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
CCc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)NC(=O)C
InChI=1S/C19H20N6O2S/c1-3-14-4-10-17(11-5-14)25-19(22-23-24-25)28-12-18(27)21-16-8-6-15(7-9-16)20-13(2)26/h4-11H,3,12H2,1-2H3,(H,20,26)(H,21,27)
UFQMMFCIGWSKDO-UHFFFAOYSA-N
CSID:919288, http://www.chemspider.com/Chemical-Structure.919288.html (accessed 08:57, Apr 30, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.20 (Adapted Stein & Brown method) Melting Pt (deg C): 289.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-015 (Modified Grain method) Subcooled liquid VP: 1.5E-012 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): 105.8 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.533 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.629E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -18.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0338 Biowin2 (Non-Linear Model) : 0.9657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1398 (months ) Biowin4 (Primary Survey Model) : 3.6181 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1538 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3181 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): 2E-010 Pa (1.5E-012 mm Hg) Log Koa (Koawin est ): 19.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5E+004 Octanol/air (Koa) model: 2.29E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.9341 E-12 cm3/molecule-sec Half-Life = 0.596 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.157 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.671E+005 Log Koc: 5.427 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 = 0.637 (BCF = 4.338) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 1.44E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.096E+016 hours (3.373E+015 days) Half-Life from Model Lake : 8.832E+017 hours (3.68E+016 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 1.48e-007 14.3 1000 Water 29.1 1.44e+003 1000 Soil 70.8 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.66e+003 hr
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