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N-(3-Chloro-4-fluorophenyl)acetamide
CC(=O)Nc1ccc(c(c1)Cl)F
InChI=1S/C8H7ClFNO/c1-5(12)11-6-2-3-8(10)7(9)4-6/h2-4H,1H3,(H,11,12)
ALPHMTFVUKDBGJ-UHFFFAOYSA-N
CSID:512166, http://www.chemspider.com/Chemical-Structure.512166.html (accessed 22:42, Jul 6, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.13 (Adapted Stein & Brown method) Melting Pt (deg C): 105.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000108 (Modified Grain method) Subcooled liquid VP: 0.000666 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): 1104 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1824.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.415E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -6.661 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.601 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1240 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1168 (months ) Biowin4 (Primary Survey Model) : 3.6306 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3293 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4999 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): 0.0888 Pa (0.000666 mm Hg) Log Koa (Koawin est ): 8.601 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.38E-005 Octanol/air (Koa) model: 9.79E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00122 Mackay model : 0.0027 Octanol/air (Koa) model: 0.00777 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0502 E-12 cm3/molecule-sec Half-Life = 3.507 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 42.080 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00196 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 102 Log Koc: 2.009 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 = 0.797 (BCF = 6.271) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 5.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.502E+005 hours (6257 days) Half-Life from Model Lake : 1.638E+006 hours (6.827E+004 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 0.0391 84.2 1000 Water 24.6 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.81e+003 hr
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