2-Chloro-N-[2-(2-pyridinyl)ethyl]acetamide
c1ccnc(c1)CCNC(=O)CCl
InChI=1S/C9H11ClN2O/c10-7-9(13)12-6-4-8-3-1-2-5-11-8/h1-3,5H,4,6-7H2,(H,12,13)
ZQWQQARUJAXJPW-UHFFFAOYSA-N
CSID:47077, http://www.chemspider.com/Chemical-Structure.47077.html (accessed 03:57, Apr 19, 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): 365.66 (Adapted Stein & Brown method) Melting Pt (deg C): 131.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-006 (Modified Grain method) Subcooled liquid VP: 5.59E-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): 1.528e+005 log Kow used: 0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2285e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.125E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.89 (KowWin est) Log Kaw used: -10.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6518 Biowin2 (Non-Linear Model) : 0.4913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2438 (months ) Biowin4 (Primary Survey Model) : 3.5787 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2914 Biowin6 (MITI Non-Linear Model): 0.0991 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4431 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): 0.00745 Pa (5.59E-005 mm Hg) Log Koa (Koawin est ): 11.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000403 Octanol/air (Koa) model: 0.0385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0143 Mackay model : 0.0312 Octanol/air (Koa) model: 0.755 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.5446 E-12 cm3/molecule-sec Half-Life = 0.853 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.232 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0228 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1126 Log Koc: 3.052 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: 1.21E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.82E+008 hours (2.842E+007 days) Half-Life from Model Lake : 7.44E+009 hours (3.1E+008 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.33e-005 20.5 1000 Water 44.5 1.44e+003 1000 Soil 55.4 2.88e+003 1000 Sediment 0.0932 1.3e+004 0 Persistence Time: 1.26e+003 hr
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