N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-ethoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide
CCOc1ccc(cc1)N2CC(CC2=O)C(=O)NCCc3ccc(c(c3)OC)OC
InChI=1S/C23H28N2O5/c1-4-30-19-8-6-18(7-9-19)25-15-17(14-22(25)26)23(27)24-12-11-16-5-10-20(28-2)21(13-16)29-3/h5-10,13,17H,4,11-12,14-15H2,1-3H3,(H,24,27)
YANSIHCFRKGTOD-UHFFFAOYSA-N
CSID:2490909, http://www.chemspider.com/Chemical-Structure.2490909.html (accessed 00:28, Apr 20, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.32 (Adapted Stein & Brown method) Melting Pt (deg C): 262.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-013 (Modified Grain method) Subcooled liquid VP: 5.04E-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): 39.7 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.736E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -13.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4219 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9300 (months ) Biowin4 (Primary Survey Model) : 3.8263 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4777 Biowin6 (MITI Non-Linear Model): 0.1590 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9427 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): 6.72E-009 Pa (5.04E-011 mm Hg) Log Koa (Koawin est ): 15.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 446 Octanol/air (Koa) model: 689 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 = 92.4354 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.389 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 : 2.664E+004 Log Koc: 4.426 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 = 0.932 (BCF = 8.545) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 1.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.034E+012 hours (4.308E+010 days) Half-Life from Model Lake : 1.128E+013 hours (4.7E+011 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 0.000248 2.78 1000 Water 20.7 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 2.01e+003 hr
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