Try beta.chemspider
1-{[6-(2-Phenylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-benzimidazole
c1ccc(cc1)CCc2nn3c(nnc3s2)Cn4cnc5c4cccc5
InChI=1S/C19H16N6S/c1-2-6-14(7-3-1)10-11-18-23-25-17(21-22-19(25)26-18)12-24-13-20-15-8-4-5-9-16(15)24/h1-9,13H,10-12H2
ZQMDFWSCQPSOHF-UHFFFAOYSA-N
CSID:2245982, http://www.chemspider.com/Chemical-Structure.2245982.html (accessed 04:13, Jul 6, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.31 (Adapted Stein & Brown method) Melting Pt (deg C): 259.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-013 (Modified Grain method) Subcooled liquid VP: 7.24E-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): 0.1112 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9012 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.445E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -11.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8134 Biowin2 (Non-Linear Model) : 0.6993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2750 (weeks-months) Biowin4 (Primary Survey Model) : 3.1955 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4451 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1509 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): 9.65E-009 Pa (7.24E-011 mm Hg) Log Koa (Koawin est ): 16.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 311 Octanol/air (Koa) model: 3.22E+003 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 = 65.2680 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.967 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 : 3.42E+005 Log Koc: 5.534 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 = 2.521 (BCF = 332.1) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 2.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.942E+010 hours (1.642E+009 days) Half-Life from Model Lake : 4.3E+011 hours (1.792E+010 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 0.00424 3.93 1000 Water 10.8 900 1000 Soil 85.3 1.8e+003 1000 Sediment 3.89 8.1e+003 0 Persistence Time: 1.88e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight