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4-Butoxy-N-[5-(5-isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]benzamide
CCCCOc1ccc(cc1)C(=O)Nc2cc(ccc2OC)c3nc4cc(ccc4o3)C(C)C
InChI=1S/C28H30N2O4/c1-5-6-15-33-22-11-7-19(8-12-22)27(31)29-23-17-21(10-13-25(23)32-4)28-30-24-16-20(18(2)3)9-14-26(24)34-28/h7-14,16-18H,5-6,15H2,1-4H3,(H,29,31)
XNGQNGXGRLBFHU-UHFFFAOYSA-N
CSID:3027060, http://www.chemspider.com/Chemical-Structure.3027060.html (accessed 06:12, Jul 9, 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) = 6.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.84 (Adapted Stein & Brown method) Melting Pt (deg C): 279.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.58E-015 (Modified Grain method) Subcooled liquid VP: 5.53E-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): 0.002414 log Kow used: 6.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00010894 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.145E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.72 (KowWin est) Log Kaw used: -14.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1663 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2388 (months ) Biowin4 (Primary Survey Model) : 3.7464 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0873 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9695 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): 7.37E-010 Pa (5.53E-012 mm Hg) Log Koa (Koawin est ): 20.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.07E+003 Octanol/air (Koa) model: 1.66E+008 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 = 70.6516 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.817 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 : 1.323E+006 Log Koc: 6.122 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 = 4.472 (BCF = 2.966e+004) log Kow used: 6.72 (estimated) Volatilization from Water: Henry LC: 1.9E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.599E+012 hours (2.749E+011 days) Half-Life from Model Lake : 7.199E+013 hours (2.999E+012 days) Removal In Wastewater Treatment: Total removal: 93.67 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.000138 3.63 1000 Water 1.42 1.44e+003 1000 Soil 43.9 2.88e+003 1000 Sediment 54.7 1.3e+004 0 Persistence Time: 5.98e+003 hr
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