Try beta.chemspider
N-(5-Methyl-1,2-oxazol-3-yl)-1,2-oxazole-5-carboxamide
Cc1cc(no1)NC(=O)c2ccno2
InChI=1S/C8H7N3O3/c1-5-4-7(11-13-5)10-8(12)6-2-3-9-14-6/h2-4H,1H3,(H,10,11,12)
DBFVILBPOAHTAB-UHFFFAOYSA-N
CSID:2026102, http://www.chemspider.com/Chemical-Structure.2026102.html (accessed 05:38, Jul 8, 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) = -0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.66 (Adapted Stein & Brown method) Melting Pt (deg C): 147.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.2E-006 (Modified Grain method) Subcooled liquid VP: 7.36E-005 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): 6944 log Kow used: -0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71320 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.537E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.56 (KowWin est) Log Kaw used: -11.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9204 Biowin2 (Non-Linear Model) : 0.9716 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6432 (weeks-months) Biowin4 (Primary Survey Model) : 3.7059 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3302 Biowin6 (MITI Non-Linear Model): 0.1828 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3899 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): 0.00981 Pa (7.36E-005 mm Hg) Log Koa (Koawin est ): 10.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000306 Octanol/air (Koa) model: 0.0111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0109 Mackay model : 0.0239 Octanol/air (Koa) model: 0.47 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.7114 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.804 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 172.9 Log Koc: 2.238 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: -0.56 (estimated) Volatilization from Water: Henry LC: 1.49E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.461E+009 hours (2.275E+008 days) Half-Life from Model Lake : 5.958E+010 hours (2.482E+009 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 2.11e-006 1.61 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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