4-Bromo-N-(4-cyanophenyl)-1-hydroxy-2-naphthamide
c1ccc2c(c1)c(cc(c2O)C(=O)Nc3ccc(cc3)C#N)Br
InChI=1S/C18H11BrN2O2/c19-16-9-15(17(22)14-4-2-1-3-13(14)16)18(23)21-12-7-5-11(10-20)6-8-12/h1-9,22H,(H,21,23)
BVXJWJPSJKHKGZ-UHFFFAOYSA-N
CSID:2672730, http://www.chemspider.com/Chemical-Structure.2672730.html (accessed 00:52, Apr 18, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.71 (Adapted Stein & Brown method) Melting Pt (deg C): 241.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-013 (Modified Grain method) Subcooled liquid VP: 6.94E-011 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): 0.2186 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8119 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.984E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -11.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0953 Biowin2 (Non-Linear Model) : 0.9874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1715 (months ) Biowin4 (Primary Survey Model) : 3.3444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1230 Biowin6 (MITI Non-Linear Model): 0.0202 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5099 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): 9.25E-009 Pa (6.94E-011 mm Hg) Log Koa (Koawin est ): 17.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 324 Octanol/air (Koa) model: 2.88E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.8413 E-12 cm3/molecule-sec Half-Life = 0.490 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.877 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6673 Log Koc: 3.824 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 = 3.504 (BCF = 3194) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 6.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.867E+010 hours (7.778E+008 days) Half-Life from Model Lake : 2.036E+011 hours (8.485E+009 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 0.00386 11.8 1000 Water 4.25 1.44e+003 1000 Soil 62 2.88e+003 1000 Sediment 33.7 1.3e+004 0 Persistence Time: 4.17e+003 hr
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