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methodical name

N-(4-Bromo-2-chlorophenyl)acetamide

SMILES

CC(=O)Nc1ccc(cc1Cl)Br CopyCopied

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experimental Physico-chemical nature guess Physico-chemical nature various Gas color layer analyzer
Density: 1.6±0.1 g/cm3
Boiling Point: 367.8±32.0 °C in ~ 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg in ~ 25°C
Enthalpy that Vaporization: 61.4±3.0 kJ/mol
Flash Point: 176.2±25.1 °C
Index of Refraction: 1.623
Molar Refractivity: 53.1±0.3 cm3
#H link acceptors: 2
#H link donors: 1
#Freely Rotating Bonds: 1
#Rule the 5 Violations: 0

ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.81
ACD/KOC (pH 5.5): 546.08
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.81
ACD/KOC (pH 7.4): 546.08
Polar surface ar Area: 29 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 150.7±3.0 cm3

Predicted data is generated using the US environmental Protection Agency’s EPISuite™

log Octanol-Water Partition Coef (SRC): log in Kow (KOWWIN v1.67 estimate) = 2.07 boil Pt, melting Pt, Vapor pressure Estimations (MPBPWIN v1.42): boil Pt (deg C): 355.34 (Adapted Stein & Brown method) melting Pt (deg C): 127.39 (Mean or load MP) VP(mm Hg,25 deg C): 9.36E-006 (Modified grain method) Subcooled fluid VP: 9.86E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility estimate from log Kow (WSKOW v1.41): Water Solubility in ~ 25 deg C (mg/L): 410.9 log in Kow used: 2.07 (estimated) no-melting pt equation offered Water Sol calculation from Fragments: Wat solar (v1.01 est) = 472.23 mg/L ECOSAR class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law continuous (25 deg C) : Bond technique : 1.82E-009 atm-m3/mole team Method: Incomplete Henrys LC : 7.449E-009 atm-m3/mole log in Octanol-Air Partition Coefficient (25 deg C) : log in Kow used: 2.07 (KowWin est) log in Kaw used: -7.128 (HenryWin est) log Koa (KOAWIN v1.10 estimate): 9.198 log in Koa (experimental database): no one Probability of fast Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5466 Biowin2 (Non-Linear Model) : 0.1791 expert Survey Biodegradation Results: Biowin3 (Ultimate survey Model): 2.2532 (weeks-months) Biowin4 (Primary survey Model) : 3.3758 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI linear Model) : 0.2975 Biowin6 (MITI Non-Linear Model): 0.1091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic straight Model): -0.4999 all set Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01): structure incompatible with present estimation method! Sorption to aerosols (25 Dec C): Vapor pressure (liquid/subcooled): 0.0131 Pa (9.86E-005 mm Hg) log in Koa (Koawin est ): 9.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000228 Octanol/air (Koa) model: 0.000387 fraction sorbed to airborne particulates (phi): Junge-Pankow design : 0.00818 Mackay version : 0.0179 Octanol/air (Koa) model: 0.03 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: all at once OH Rate consistent = 1.1411 E-12 cm3/molecule-sec Half-Life = 9.374 work (12-hr day; 1.5E6 OH/cm3) Half-Life = 112.485 Hrs Ozone Reaction: No Ozone Reaction Estimation portion sorbed come airborne particulates (phi): 0.0131 (Junge,Mackay) Note: the sorbed portion may it is in resistant come atmospheric oxidation floor Adsorption Coefficient (PCKOCWIN v1.66): Koc : 102 log Koc: 2.009 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : price constants have the right to NOT be approximated for this structure! Bioaccumulation estimates from log Kow (BCFWIN v2.17): log in BCF from regression-based an approach = 0.895 (BCF = 7.844) log in Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 1.82E-009 atm-m3/mole (estimated by link SAR Method) Half-Life from version River: 5.071E+005 hrs (2.113E+004 days) Half-Life from design Lake : 5.532E+006 hours (2.305E+005 days) removed In Wastewater Treatment: total removal: 2.31 percent full biodegradation: 0.10 percent full sludge adsorption: 2.22 percent complete 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 0.0171 225 1000 Water 21.8 900 1000 floor 78 1.8e+003 1000 Sediment 0.0918 8.1e+003 0 Persistence Time: 1.45e+003 hr

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