2,2'-(1,4-Butanediyl)bis(1,3,4-oxadiazole)
c1nnc(o1)CCCCc2nnco2
InChI=1S/C8H10N4O2/c1(3-7-11-9-5-13-7)2-4-8-12-10-6-14-8/h5-6H,1-4H2
NONKENYXLIQDNG-UHFFFAOYSA-N
CSID:2659217, http://www.chemspider.com/Chemical-Structure.2659217.html (accessed 04:07, Apr 20, 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) = -0.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.45 (Adapted Stein & Brown method) Melting Pt (deg C): 121.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.2E-005 (Modified Grain method) Subcooled liquid VP: 0.000557 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): 5020 log Kow used: -0.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30010 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.156E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.40 (KowWin est) Log Kaw used: -7.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7644 Biowin2 (Non-Linear Model) : 0.8030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6203 (weeks-months) Biowin4 (Primary Survey Model) : 3.4305 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1383 Biowin6 (MITI Non-Linear Model): 0.0971 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4536 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): 0.0743 Pa (0.000557 mm Hg) Log Koa (Koawin est ): 7.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.04E-005 Octanol/air (Koa) model: 7.53E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00146 Mackay model : 0.00322 Octanol/air (Koa) model: 0.000602 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.0025 E-12 cm3/molecule-sec Half-Life = 0.428 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.134 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 244.7 Log Koc: 2.389 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 = 0.500 (BCF = 3.162) log Kow used: -0.40 (estimated) Volatilization from Water: Henry LC: 3.17E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.574E+006 hours (1.072E+005 days) Half-Life from Model Lake : 2.808E+007 hours (1.17E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00442 10.3 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 972 hr
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