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4,5-Dichloro-2(1H)-pyridinone
c1c(c(c[nH]c1=O)Cl)Cl
InChI=1S/C5H3Cl2NO/c6-3-1-5(9)8-2-4(3)7/h1-2H,(H,8,9)
IBYSIDMKPWANMY-UHFFFAOYSA-N
CSID:15072478, http://www.chemspider.com/Chemical-Structure.15072478.html (accessed 22:39, Jun 15, 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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.53 (Adapted Stein & Brown method) Melting Pt (deg C): 99.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000287 (Modified Grain method) Subcooled liquid VP: 0.00153 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): 1.567e+004 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53128 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.952E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -6.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.350 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6568 Biowin2 (Non-Linear Model) : 0.4172 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4362 (weeks-months) Biowin4 (Primary Survey Model) : 3.6153 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3654 Biowin6 (MITI Non-Linear Model): 0.0728 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0918 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): 0.204 Pa (0.00153 mm Hg) Log Koa (Koawin est ): 7.350 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E-005 Octanol/air (Koa) model: 5.5E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000531 Mackay model : 0.00118 Octanol/air (Koa) model: 0.000439 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.9079 E-12 cm3/molecule-sec Half-Life = 1.353 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.231 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.016564 E-17 cm3/molecule-sec Half-Life = 69.187 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 83.27 Log Koc: 1.920 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: 0.73 (estimated) Volatilization from Water: Henry LC: 5.87E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.277E+005 hours (5322 days) Half-Life from Model Lake : 1.394E+006 hours (5.806E+004 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0763 31.8 1000 Water 43.4 900 1000 Soil 56.4 1.8e+003 1000 Sediment 0.0878 8.1e+003 0 Persistence Time: 990 hr
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