Try beta.chemspider
- Double-bond stereo
Methyl (2E)-(6-oxo-1,6-dihydro[1,2,5]oxadiazolo[3,4-b]pyrazin-5(3H)-ylidene)acetate
COC(=O)/C=C/1\C(=O)N=C2C(=N1)NON2
InChI=1S/C7H6N4O4/c1-14-4(12)2-3-7(13)9-6-5(8-3)10-15-11-6/h2H,1H3,(H,8,10)(H,9,11,13)/b3-2+
GHLHZFKFSPTSPK-NSCUHMNNSA-N
CSID:4984190, http://www.chemspider.com/Chemical-Structure.4984190.html (accessed 13:46, May 21, 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) = -2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.50 (Adapted Stein & Brown method) Melting Pt (deg C): 194.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-009 (Modified Grain method) Subcooled liquid VP: 2.69E-007 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): 1e+006 log Kow used: -2.30 (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: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.244E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.30 (KowWin est) Log Kaw used: -13.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8217 Biowin2 (Non-Linear Model) : 0.9838 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8750 (weeks ) Biowin4 (Primary Survey Model) : 3.7735 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4373 Biowin6 (MITI Non-Linear Model): 0.2598 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8548 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): 3.59E-005 Pa (2.69E-007 mm Hg) Log Koa (Koawin est ): 11.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0836 Octanol/air (Koa) model: 0.0356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.751 Mackay model : 0.87 Octanol/air (Koa) model: 0.74 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.6048 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.968 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 787 Log Koc: 2.896 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec Kb Half-Life at pH 8: 3.326 years Kb Half-Life at pH 7: 33.258 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.30 (estimated) Volatilization from Water: Henry LC: 8.46E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.003E+012 hours (4.18E+010 days) Half-Life from Model Lake : 1.094E+013 hours (4.56E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.05e-007 1.91 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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