Try beta.chemspider
3,4,5-Triethoxy-N-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CCOc1cc(cc(c1OCC)OCC)C(=O)Nc2cc(ccc2C)c3nc4ccc(cc4o3)C
InChI=1S/C28H30N2O5/c1-6-32-24-15-20(16-25(33-7-2)26(24)34-8-3)27(31)29-22-14-19(11-10-18(22)5)28-30-21-12-9-17(4)13-23(21)35-28/h9-16H,6-8H2,1-5H3,(H,29,31)
ZYPGJZAGQUUAMD-UHFFFAOYSA-N
CSID:2005358, http://www.chemspider.com/Chemical-Structure.2005358.html (accessed 17:43, May 5, 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) = 5.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.88 (Adapted Stein & Brown method) Melting Pt (deg C): 288.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-015 (Modified Grain method) Subcooled liquid VP: 1.73E-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): 0.01398 log Kow used: 5.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00011198 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.06E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.290E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.70 (KowWin est) Log Kaw used: -15.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2368 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7722 (months ) Biowin4 (Primary Survey Model) : 3.4628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3108 Biowin6 (MITI Non-Linear Model): 0.0324 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8655 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): 2.31E-010 Pa (1.73E-012 mm Hg) Log Koa (Koawin est ): 21.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E+004 Octanol/air (Koa) model: 4.27E+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 = 149.6397 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.858 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 : 2.292E+006 Log Koc: 6.360 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 = 3.693 (BCF = 4929) log Kow used: 5.70 (estimated) Volatilization from Water: Henry LC: 7.06E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.807E+014 hours (7.527E+012 days) Half-Life from Model Lake : 1.971E+015 hours (8.212E+013 days) Removal In Wastewater Treatment: Total removal: 90.34 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.58 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 2.22e-005 1.72 1000 Water 3.28 1.44e+003 1000 Soil 56.2 2.88e+003 1000 Sediment 40.5 1.3e+004 0 Persistence Time: 4.68e+003 hr
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