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3,4,5-Triethoxy-N-[4-(isobutyrylamino)phenyl]benzamide
CCOc1cc(cc(c1OCC)OCC)C(=O)Nc2ccc(cc2)NC(=O)C(C)C
InChI=1S/C23H30N2O5/c1-6-28-19-13-16(14-20(29-7-2)21(19)30-8-3)23(27)25-18-11-9-17(10-12-18)24-22(26)15(4)5/h9-15H,6-8H2,1-5H3,(H,24,26)(H,25,27)
CPCINRHBNRKVIX-UHFFFAOYSA-N
CSID:1671210, http://www.chemspider.com/Chemical-Structure.1671210.html (accessed 18:32, Apr 25, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.91 (Adapted Stein & Brown method) Melting Pt (deg C): 268.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.68E-014 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 1.724 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.481E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -13.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3662 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0004 (months ) Biowin4 (Primary Survey Model) : 3.8919 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4669 Biowin6 (MITI Non-Linear Model): 0.1552 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8239 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): 2.96E-009 Pa (2.22E-011 mm Hg) Log Koa (Koawin est ): 16.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+003 Octanol/air (Koa) model: 1.59E+004 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 = 114.0002 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.126 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 : 1.582E+004 Log Koc: 4.199 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 = 2.149 (BCF = 140.8) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 1.89E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.307E+011 hours (2.628E+010 days) Half-Life from Model Lake : 6.88E+012 hours (2.867E+011 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.000666 2.25 1000 Water 8.93 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.27 1.3e+004 0 Persistence Time: 2.85e+003 hr
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