Try beta.chemspider
- Charge
- Double-bond stereo
5-Oxo-3-{2-[(1E)-3-oxo-1-buten-1-yl]phenyl}-2,5-dihydro-1,2,3-oxadiazol-3-ium
O=C(\C=C\c1ccccc1\[N+]2=C\C(=O)ON2)C
InChI=1S/C12H10N2O3/c1-9(15)6-7-10-4-2-3-5-11(10)14-8-12(16)17-13-14/h2-8H,1H3/p+1/b7-6+
JRZJYKUGFGRTIB-VOTSOKGWSA-O
CSID:9206849, http://www.chemspider.com/Chemical-Structure.9206849.html (accessed 11:41, Jun 16, 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) = -7.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.56 (Adapted Stein & Brown method) Melting Pt (deg C): 236.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.42E-012 (Modified Grain method) Subcooled liquid VP: 1.41E-009 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: -7.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20388 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.98E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.258E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.57 (KowWin est) Log Kaw used: -14.691 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6443 Biowin2 (Non-Linear Model) : 0.3257 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6657 (weeks-months) Biowin4 (Primary Survey Model) : 3.4919 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1908 Biowin6 (MITI Non-Linear Model): 0.0670 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5624 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): 1.88E-007 Pa (1.41E-009 mm Hg) Log Koa (Koawin est ): 7.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16 Octanol/air (Koa) model: 3.24E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.000259 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.6388 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 121.4788 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.120 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.057 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.835000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec [Trans-] Half-Life = 9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 328.9 Log Koc: 2.517 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: -7.57 (estimated) Volatilization from Water: Henry LC: 4.98E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.788E+013 hours (7.449E+011 days) Half-Life from Model Lake : 1.95E+014 hours (8.126E+012 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 6.91e-007 1.82 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight