Try beta.chemspider
2-(4-Ethylphenoxy)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CCc1ccc(cc1)OCC(=O)Nc2cccc(c2)c3nn4cnnc4s3
InChI=1S/C19H17N5O2S/c1-2-13-6-8-16(9-7-13)26-11-17(25)21-15-5-3-4-14(10-15)18-23-24-12-20-22-19(24)27-18/h3-10,12H,2,11H2,1H3,(H,21,25)
VKNPUYHKZGMKKY-UHFFFAOYSA-N
CSID:5001925, http://www.chemspider.com/Chemical-Structure.5001925.html (accessed 06:21, Jun 1, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.53 (Adapted Stein & Brown method) Melting Pt (deg C): 271.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-014 (Modified Grain method) Subcooled liquid VP: 1.49E-011 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): 3.605 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.03E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.975E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -15.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9636 Biowin2 (Non-Linear Model) : 0.9584 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1735 (months ) Biowin4 (Primary Survey Model) : 3.5143 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0267 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5880 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): 1.99E-009 Pa (1.49E-011 mm Hg) Log Koa (Koawin est ): 19.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E+003 Octanol/air (Koa) model: 2.84E+006 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 = 65.3042 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.965 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 : 2.818E+004 Log Koc: 4.450 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 = 2.055 (BCF = 113.6) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 8.03E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.42E+014 hours (5.918E+012 days) Half-Life from Model Lake : 1.549E+015 hours (6.456E+013 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 4.38e-006 3.93 1000 Water 9.06 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.955 1.3e+004 0 Persistence Time: 2.85e+003 hr
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