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4-Ethoxy-N-{2-[4-(2-methyl-2-propanyl)phenyl]-1,3-benzoxazol-5-yl}benzamide
CCOc1ccc(cc1)C(=O)Nc2ccc3c(c2)nc(o3)c4ccc(cc4)C(C)(C)C
InChI=1S/C26H26N2O3/c1-5-30-21-13-8-17(9-14-21)24(29)27-20-12-15-23-22(16-20)28-25(31-23)18-6-10-19(11-7-18)26(2,3)4/h6-16H,5H2,1-4H3,(H,27,29)
AEJJVMVGQDMTAW-UHFFFAOYSA-N
CSID:1687560, http://www.chemspider.com/Chemical-Structure.1687560.html (accessed 07:21, Apr 29, 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) = 6.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.98 (Adapted Stein & Brown method) Melting Pt (deg C): 260.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-013 (Modified Grain method) Subcooled liquid VP: 6.17E-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): 0.005 log Kow used: 6.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010584 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.778E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.67 (KowWin est) Log Kaw used: -13.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7083 Biowin2 (Non-Linear Model) : 0.5840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9587 (months ) Biowin4 (Primary Survey Model) : 3.3788 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0099 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2300 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): 8.23E-009 Pa (6.17E-011 mm Hg) Log Koa (Koawin est ): 19.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 365 Octanol/air (Koa) model: 1.16E+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 = 48.6414 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.639 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 : 4.629E+006 Log Koc: 6.666 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 = 4.437 (BCF = 2.733e+004) log Kow used: 6.67 (estimated) Volatilization from Water: Henry LC: 2.43E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.905E+011 hours (2.044E+010 days) Half-Life from Model Lake : 5.351E+012 hours (2.23E+011 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.85 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 0.000143 5.28 1000 Water 1.46 1.44e+003 1000 Soil 44.1 2.88e+003 1000 Sediment 54.5 1.3e+004 0 Persistence Time: 5.96e+003 hr
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