3,4,5-Triethoxy-N-[2-(4-morpholinyl)phenyl]benzamide
CCOc1cc(cc(c1OCC)OCC)C(=O)Nc2ccccc2N3CCOCC3
InChI=1S/C23H30N2O5/c1-4-28-20-15-17(16-21(29-5-2)22(20)30-6-3)23(26)24-18-9-7-8-10-19(18)25-11-13-27-14-12-25/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,24,26)
HENAASCXZJDLLZ-UHFFFAOYSA-N
CSID:1673835, http://www.chemspider.com/Chemical-Structure.1673835.html (accessed 19:51, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.50 (Adapted Stein & Brown method) Melting Pt (deg C): 244.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-012 (Modified Grain method) Subcooled liquid VP: 5.15E-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): 1.486 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34787 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.45E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.965E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -14.579 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6035 Biowin2 (Non-Linear Model) : 0.7123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7911 (months ) Biowin4 (Primary Survey Model) : 3.3888 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3856 Biowin6 (MITI Non-Linear Model): 0.0745 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7432 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): 6.87E-008 Pa (5.15E-010 mm Hg) Log Koa (Koawin est ): 18.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.7 Octanol/air (Koa) model: 5.61E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.4736 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.500 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 : 4458 Log Koc: 3.649 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 = 2.207 (BCF = 161) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 6.45E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.848E+013 hours (7.7E+011 days) Half-Life from Model Lake : 2.016E+014 hours (8.4E+012 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 8.62e-007 1 1000 Water 8.77 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 2.88e+003 hr
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