Try beta.chemspider
3-[(4-Fluorophenoxy)methyl]-6-(3-phenylpropyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Fc4ccc(OCc1nnc2sc(nn12)CCCc3ccccc3)cc4
InChI=1S/C19H17FN4OS/c20-15-9-11-16(12-10-15)25-13-17-21-22-19-24(17)23-18(26-19)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2
GBYIBXGPSREGPV-UHFFFAOYSA-N
CSID:7788571, http://www.chemspider.com/Chemical-Structure.7788571.html (accessed 23:19, Jul 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.53 (Adapted Stein & Brown method) Melting Pt (deg C): 218.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-010 (Modified Grain method) Subcooled liquid VP: 1.25E-008 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): 0.1852 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11247 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.775E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -10.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1315 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7922 (months ) Biowin4 (Primary Survey Model) : 3.2746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2150 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1485 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): 1.67E-006 Pa (1.25E-008 mm Hg) Log Koa (Koawin est ): 15.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8 Octanol/air (Koa) model: 499 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.7029 E-12 cm3/molecule-sec Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.006 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.434E+005 Log Koc: 5.808 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 = 3.279 (BCF = 1899) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 1.78E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.314E+008 hours (2.631E+007 days) Half-Life from Model Lake : 6.887E+009 hours (2.87E+008 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.000669 6.01 1000 Water 5.47 1.44e+003 1000 Soil 70.4 2.88e+003 1000 Sediment 24.1 1.3e+004 0 Persistence Time: 3.72e+003 hr
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