3,4,5-Triethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CCOc1cc(cc(c1OCC)OCC)C(=O)NCCc2ccc(cc2)OC
InChI=1S/C22H29NO5/c1-5-26-19-14-17(15-20(27-6-2)21(19)28-7-3)22(24)23-13-12-16-8-10-18(25-4)11-9-16/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,23,24)
QDRRPSMGUTXZDU-UHFFFAOYSA-N
CSID:1084469, http://www.chemspider.com/Chemical-Structure.1084469.html (accessed 02:41, Apr 18, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.12 (Adapted Stein & Brown method) Melting Pt (deg C): 227.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-011 (Modified Grain method) Subcooled liquid VP: 4.44E-009 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): 0.5593 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.055634 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.744E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -12.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3555 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9814 (months ) Biowin4 (Primary Survey Model) : 3.7341 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6599 Biowin6 (MITI Non-Linear Model): 0.4771 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0716 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): 5.92E-007 Pa (4.44E-009 mm Hg) Log Koa (Koawin est ): 16.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.07 Octanol/air (Koa) model: 1.19E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.3764 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.895 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.801E+005 Log Koc: 5.256 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 = 2.740 (BCF = 550.1) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.735E+010 hours (3.223E+009 days) Half-Life from Model Lake : 8.438E+011 hours (3.516E+010 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 1.98e-005 1.79 1000 Water 7.74 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 7.13 1.3e+004 0 Persistence Time: 3.08e+003 hr
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