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2-Bromo-N-(4-methylphenyl)acetamide
Cc1ccc(cc1)NC(=O)CBr
InChI=1S/C9H10BrNO/c1-7-2-4-8(5-3-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
PJQGCAMZLLGJBY-UHFFFAOYSA-N
CSID:85470, http://www.chemspider.com/Chemical-Structure.85470.html (accessed 03:52, Apr 24, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.16 (Adapted Stein & Brown method) Melting Pt (deg C): 127.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-006 (Modified Grain method) Subcooled liquid VP: 9.96E-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): 327.4 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 196.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.85E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.553E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -7.494 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8576 Biowin2 (Non-Linear Model) : 0.1970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5950 (weeks-months) Biowin4 (Primary Survey Model) : 3.6909 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3807 Biowin6 (MITI Non-Linear Model): 0.0750 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1002 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): 0.0133 Pa (9.96E-005 mm Hg) Log Koa (Koawin est ): 9.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000226 Octanol/air (Koa) model: 0.0016 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00809 Mackay model : 0.0178 Octanol/air (Koa) model: 0.113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.5530 E-12 cm3/molecule-sec Half-Life = 0.688 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.253 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 119.3 Log Koc: 2.076 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 = 1.084 (BCF = 12.13) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 7.85E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.126E+006 hours (4.693E+004 days) Half-Life from Model Lake : 1.229E+007 hours (5.12E+005 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 0.00679 16.5 1000 Water 18.1 900 1000 Soil 81.8 1.8e+003 1000 Sediment 0.109 8.1e+003 0 Persistence Time: 1.56e+003 hr
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