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5-Iodo-6-oxo-1,6-dihydro-3-pyridinecarbaldehyde
c1c(c[nH]c(=O)c1I)C=O
InChI=1S/C6H4INO2/c7-5-1-4(3-9)2-8-6(5)10/h1-3H,(H,8,10)
MUZFYISCCNBZTD-UHFFFAOYSA-N
CSID:21267855, http://www.chemspider.com/Chemical-Structure.21267855.html (accessed 08:06, May 27, 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) = -0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.73 (Adapted Stein & Brown method) Melting Pt (deg C): 133.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-006 (Modified Grain method) Subcooled liquid VP: 4.47E-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): 5.098e+004 log Kow used: -0.38 (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: Aldehydes Vinyl/Allyl Halides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.346E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.38 (KowWin est) Log Kaw used: -10.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1238 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6170 (weeks-months) Biowin4 (Primary Survey Model) : 3.8905 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5217 Biowin6 (MITI Non-Linear Model): 0.2736 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2437 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): 0.00596 Pa (4.47E-005 mm Hg) Log Koa (Koawin est ): 10.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000503 Octanol/air (Koa) model: 0.00302 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0179 Mackay model : 0.0387 Octanol/air (Koa) model: 0.195 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.2046 E-12 cm3/molecule-sec Half-Life = 0.393 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.718 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.018144 E-17 cm3/molecule-sec Half-Life = 63.161 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0283 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.15 Log Koc: 1.007 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: -0.38 (estimated) Volatilization from Water: Henry LC: 8.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.116E+009 hours (4.649E+007 days) Half-Life from Model Lake : 1.217E+010 hours (5.072E+008 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 1.18e-005 9.38 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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