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3-Methoxy-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-naphthamide
Cc1ccc2c(c1)nc(o2)c3cccc(c3C)NC(=O)c4cc5ccccc5cc4OC
InChI=1S/C27H22N2O3/c1-16-11-12-24-23(13-16)29-27(32-24)20-9-6-10-22(17(20)2)28-26(30)21-14-18-7-4-5-8-19(18)15-25(21)31-3/h4-15H,1-3H3,(H,28,30)
UVZPKMZYWCTTHS-UHFFFAOYSA-N
CSID:1692384, http://www.chemspider.com/Chemical-Structure.1692384.html (accessed 10:51, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.66 (Adapted Stein & Brown method) Melting Pt (deg C): 282.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-015 (Modified Grain method) Subcooled liquid VP: 3.44E-012 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): 0.001353 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00032573 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.41E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.972E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -14.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9978 Biowin2 (Non-Linear Model) : 0.9570 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0035 (months ) Biowin4 (Primary Survey Model) : 3.3837 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0410 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5221 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): 4.59E-010 Pa (3.44E-012 mm Hg) Log Koa (Koawin est ): 20.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.54E+003 Octanol/air (Koa) model: 6.82E+007 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 = 86.8348 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.478 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.821E+006 Log Koc: 6.260 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 = 3.903 (BCF = 7992) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 8.41E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.431E+013 hours (5.962E+011 days) Half-Life from Model Lake : 1.561E+014 hours (6.504E+012 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 0.000116 2.96 1000 Water 2.45 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 46.9 1.3e+004 0 Persistence Time: 5.19e+003 hr
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