N-(5-Chloro-2,4-dimethoxyphenyl)-3-hydroxy-2-naphthamide
COc1cc(c(cc1NC(=O)c2cc3ccccc3cc2O)Cl)OC
InChI=1S/C19H16ClNO4/c1-24-17-10-18(25-2)15(9-14(17)20)21-19(23)13-7-11-5-3-4-6-12(11)8-16(13)22/h3-10,22H,1-2H3,(H,21,23)
XDWATWCCUTYUDE-UHFFFAOYSA-N
CSID:60080, http://www.chemspider.com/Chemical-Structure.60080.html (accessed 09:27, Mar 28, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.22 (Adapted Stein & Brown method) Melting Pt (deg C): 236.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.68E-013 (Modified Grain method) Subcooled liquid VP: 1.45E-010 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): 1.985 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5848 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.821E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -11.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9846 Biowin2 (Non-Linear Model) : 0.9822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0878 (months ) Biowin4 (Primary Survey Model) : 3.5655 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3018 Biowin6 (MITI Non-Linear Model): 0.0473 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6199 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): 1.93E-008 Pa (1.45E-010 mm Hg) Log Koa (Koawin est ): 16.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 155 Octanol/air (Koa) model: 7.78E+003 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 = 83.9505 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.529 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 : 5700 Log Koc: 3.756 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 = 2.931 (BCF = 853.1) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 4.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.735E+010 hours (1.139E+009 days) Half-Life from Model Lake : 2.983E+011 hours (1.243E+010 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.0016 3.06 1000 Water 7.19 1.44e+003 1000 Soil 81 2.88e+003 1000 Sediment 11.8 1.3e+004 0 Persistence Time: 3.18e+003 hr
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