Try beta.chemspider
4-Cyano-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide
c1cc(ccc1C#N)C(=O)Nc2nnc(o2)c3ccc4c(c3)OCCO4
InChI=1S/C18H12N4O4/c19-10-11-1-3-12(4-2-11)16(23)20-18-22-21-17(26-18)13-5-6-14-15(9-13)25-8-7-24-14/h1-6,9H,7-8H2,(H,20,22,23)
GKTMQFDNIRZVQL-UHFFFAOYSA-N
CSID:3799865, http://www.chemspider.com/Chemical-Structure.3799865.html (accessed 23:49, May 16, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.66 (Adapted Stein & Brown method) Melting Pt (deg C): 259.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-013 (Modified Grain method) Subcooled liquid VP: 7.53E-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): 143.1 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3176 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.43E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.662E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -16.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3627 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1766 (months ) Biowin4 (Primary Survey Model) : 3.6397 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3616 Biowin6 (MITI Non-Linear Model): 0.0794 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2838 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): 1E-008 Pa (7.53E-011 mm Hg) Log Koa (Koawin est ): 18.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 299 Octanol/air (Koa) model: 3.37E+005 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 = 50.5630 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.538 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 : 274.7 Log Koc: 2.439 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 = 0.546 (BCF = 3.512) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 7.43E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.471E+015 hours (6.128E+013 days) Half-Life from Model Lake : 1.604E+016 hours (6.685E+014 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 1.35e-007 5.08 1000 Water 31.9 1.44e+003 1000 Soil 68 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.57e+003 hr
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