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3-Methyl-2,5-diphenyl-1,3,4-oxadiazol-3-ium
C[n+]1c(oc(n1)c2ccccc2)c3ccccc3
InChI=1S/C15H13N2O/c1-17-15(13-10-6-3-7-11-13)18-14(16-17)12-8-4-2-5-9-12/h2-11H,1H3/q+1
WKQNVTZNWXTNEN-UHFFFAOYSA-N
CSID:376708, http://www.chemspider.com/Chemical-Structure.376708.html (accessed 17:43, Apr 27, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.58 (Adapted Stein & Brown method) Melting Pt (deg C): 152.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-007 (Modified Grain method) Subcooled liquid VP: 4.59E-006 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): 74.93 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.015 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.500E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -4.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8908 Biowin2 (Non-Linear Model) : 0.9622 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7188 (weeks-months) Biowin4 (Primary Survey Model) : 3.5152 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0888 Biowin6 (MITI Non-Linear Model): 0.0430 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2386 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): 0.000612 Pa (4.59E-006 mm Hg) Log Koa (Koawin est ): 7.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0049 Octanol/air (Koa) model: 1.71E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.15 Mackay model : 0.282 Octanol/air (Koa) model: 0.00136 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9107 E-12 cm3/molecule-sec Half-Life = 0.980 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.764 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.294E+004 Log Koc: 4.361 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 = 1.616 (BCF = 41.35) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 3.6E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2507 hours (104.4 days) Half-Life from Model Lake : 2.748E+004 hours (1145 days) Removal In Wastewater Treatment: Total removal: 5.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.556 23.5 1000 Water 17.4 900 1000 Soil 81.7 1.8e+003 1000 Sediment 0.405 8.1e+003 0 Persistence Time: 1.19e+003 hr
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