Try beta.chemspider
Ethyl 4-amino-1,2,5-oxadiazole-3-carboxylate
CCOC(=O)c1c(non1)N
InChI=1S/C5H7N3O3/c1-2-10-5(9)3-4(6)8-11-7-3/h2H2,1H3,(H2,6,8)
JBXJNHVAOUVZML-UHFFFAOYSA-N
CSID:1045116, http://www.chemspider.com/Chemical-Structure.1045116.html (accessed 10:26, May 13, 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) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.92 (Adapted Stein & Brown method) Melting Pt (deg C): 84.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00302 (Modified Grain method) Subcooled liquid VP: 0.0111 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): 2.055e+004 log Kow used: 0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.038E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -7.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6132 Biowin2 (Non-Linear Model) : 0.9503 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8572 (weeks ) Biowin4 (Primary Survey Model) : 3.7416 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4806 Biowin6 (MITI Non-Linear Model): 0.4154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6765 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): 1.48 Pa (0.0111 mm Hg) Log Koa (Koawin est ): 8.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E-006 Octanol/air (Koa) model: 4.48E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.32E-005 Mackay model : 0.000162 Octanol/air (Koa) model: 0.00357 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.6617 E-12 cm3/molecule-sec Half-Life = 1.889 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.670 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.63 (estimated) Volatilization from Water: Henry LC: 5.72E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.283E+006 hours (5.346E+004 days) Half-Life from Model Lake : 1.4E+007 hours (5.832E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0131 45.3 1000 Water 36.9 360 1000 Soil 63 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 592 hr
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