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N-[4-(3-Ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzyl]-2-fluorobenzamide
CCc1nnc2n1nc(s2)c3ccc(cc3)CNC(=O)c4ccccc4F
InChI=1S/C19H16FN5OS/c1-2-16-22-23-19-25(16)24-18(27-19)13-9-7-12(8-10-13)11-21-17(26)14-5-3-4-6-15(14)20/h3-10H,2,11H2,1H3,(H,21,26)
MCLUSNIYGOGPLJ-UHFFFAOYSA-N
CSID:20441315, http://www.chemspider.com/Chemical-Structure.20441315.html (accessed 10:00, Apr 26, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.80 (Adapted Stein & Brown method) Melting Pt (deg C): 264.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.52E-014 (Modified Grain method) Subcooled liquid VP: 3.63E-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): 2.006 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7262 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.132E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -15.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0208 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8203 (months ) Biowin4 (Primary Survey Model) : 3.4478 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3238 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7039 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): 4.84E-009 Pa (3.63E-011 mm Hg) Log Koa (Koawin est ): 18.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 620 Octanol/air (Koa) model: 2.24E+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 = 30.3524 E-12 cm3/molecule-sec Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.229 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 : 2.125E+005 Log Koc: 5.327 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 = 2.274 (BCF = 187.9) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 1.94E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.894E+013 hours (2.456E+012 days) Half-Life from Model Lake : 6.43E+014 hours (2.679E+013 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 4.1e-006 8.46 1000 Water 8.67 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.84 1.3e+004 0 Persistence Time: 2.9e+003 hr
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