- Charge
3-(2-Amino-3-cyano-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-4-yl)pyridinium
Cc1cc2c(c(=O)o1)C(C(=C(O2)N)C#N)c3ccc[nH+]c3
InChI=1S/C15H11N3O3/c1-8-5-11-13(15(19)20-8)12(9-3-2-4-18-7-9)10(6-16)14(17)21-11/h2-5,7,12H,17H2,1H3/p+1
YIZOUIBDVWBMDY-UHFFFAOYSA-O
CSID:3930203, http://www.chemspider.com/Chemical-Structure.3930203.html (accessed 15:58, Mar 29, 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) = -0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.10 (Adapted Stein & Brown method) Melting Pt (deg C): 203.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-009 (Modified Grain method) Subcooled liquid VP: 8.71E-008 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: -0.68 (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 Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.219E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.68 (KowWin est) Log Kaw used: -10.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8014 Biowin2 (Non-Linear Model) : 0.9874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3622 (weeks-months) Biowin4 (Primary Survey Model) : 3.5520 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3217 Biowin6 (MITI Non-Linear Model): 0.0486 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9529 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): 1.16E-005 Pa (8.71E-008 mm Hg) Log Koa (Koawin est ): 10.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.258 Octanol/air (Koa) model: 0.00512 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 0.29 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.2638 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.956 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.279373 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.141 Min Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 381.2 Log Koc: 2.581 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: -0.68 (estimated) Volatilization from Water: Henry LC: 2.45E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.008E+009 hours (1.67E+008 days) Half-Life from Model Lake : 4.372E+010 hours (1.822E+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 5.01e-005 0.565 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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