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2-Chloronicotinoyl chloride
c1cc(c(nc1)Cl)C(=O)Cl
InChI=1S/C6H3Cl2NO/c7-5-4(6(8)10)2-1-3-9-5/h1-3H
RXTRRIFWCJEMEL-UHFFFAOYSA-N
CSID:2054937, http://www.chemspider.com/Chemical-Structure.2054937.html (accessed 23:20, Aug 5, 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) = 0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.34 (Adapted Stein & Brown method) Melting Pt (deg C): 52.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0258 (Modified Grain method) Subcooled liquid VP: 0.0459 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): 9955 log Kow used: 0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0329e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.05E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.002E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.89 (KowWin est) Log Kaw used: -3.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3268 Biowin2 (Non-Linear Model) : 0.0413 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3895 (weeks-months) Biowin4 (Primary Survey Model) : 3.4097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1859 Biowin6 (MITI Non-Linear Model): 0.0535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7886 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): 6.12 Pa (0.0459 mm Hg) Log Koa (Koawin est ): 4.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.9E-007 Octanol/air (Koa) model: 5.79E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.77E-005 Mackay model : 3.92E-005 Octanol/air (Koa) model: 4.64E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.2373 E-12 cm3/molecule-sec Half-Life = 45.080 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.85E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 85.25 Log Koc: 1.931 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: 0.89 (estimated) Volatilization from Water: Henry LC: 8.05E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 97.84 hours (4.077 days) Half-Life from Model Lake : 1179 hours (49.11 days) Removal In Wastewater Treatment: Total removal: 2.32 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 0.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.07 1.08e+003 1000 Water 48.2 900 1000 Soil 45.6 1.8e+003 1000 Sediment 0.0998 8.1e+003 0 Persistence Time: 597 hr
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