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2-(2-Furyl)-5-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazole
Cc1c(nnn1c2ccccc2)c3nnc(o3)c4ccco4
InChI=1S/C15H11N5O2/c1-10-13(16-19-20(10)11-6-3-2-4-7-11)15-18-17-14(22-15)12-8-5-9-21-12/h2-9H,1H3
VVZICGWYSWFPAC-UHFFFAOYSA-N
CSID:20523778, http://www.chemspider.com/Chemical-Structure.20523778.html (accessed 07:02, Jun 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.26 (Adapted Stein & Brown method) Melting Pt (deg C): 205.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.46E-010 (Modified Grain method) Subcooled liquid VP: 6.85E-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): 621.6 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 683.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.252E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -12.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7907 Biowin2 (Non-Linear Model) : 0.7721 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4982 (weeks-months) Biowin4 (Primary Survey Model) : 3.3610 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0532 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0809 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): 9.13E-006 Pa (6.85E-008 mm Hg) Log Koa (Koawin est ): 13.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.328 Octanol/air (Koa) model: 11.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.9816 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.646 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.6E+005 Log Koc: 5.415 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 = 0.503 (BCF = 3.187) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 1.88E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.333E+010 hours (2.222E+009 days) Half-Life from Model Lake : 5.818E+011 hours (2.424E+010 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 3.92e-006 3.29 1000 Water 31.7 900 1000 Soil 68.2 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
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