Try beta.chemspider
Ethyl 4-{[1-(3,4-dimethoxyphenyl)-5-oxo-3-pyrrolidinyl]carbamoyl}-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)C(=O)NC2CC(=O)N(C2)c3ccc(c(c3)OC)OC
InChI=1S/C20H28N4O6/c1-4-30-20(27)23-9-7-22(8-10-23)19(26)21-14-11-18(25)24(13-14)15-5-6-16(28-2)17(12-15)29-3/h5-6,12,14H,4,7-11,13H2,1-3H3,(H,21,26)
IYTRPWLARZBRRH-UHFFFAOYSA-N
CSID:18425741, http://www.chemspider.com/Chemical-Structure.18425741.html (accessed 08:25, May 21, 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) = 0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.05 (Adapted Stein & Brown method) Melting Pt (deg C): 255.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-013 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 104.5 log Kow used: 0.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5347.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.065E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.03 (KowWin est) Log Kaw used: -20.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1009 Biowin2 (Non-Linear Model) : 0.9947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0528 (months ) Biowin4 (Primary Survey Model) : 3.7944 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1410 Biowin6 (MITI Non-Linear Model): 0.0286 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5554 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): 1.68E-008 Pa (1.26E-010 mm Hg) Log Koa (Koawin est ): 20.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 179 Octanol/air (Koa) model: 2.36E+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 = 184.0990 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.697 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 : 556.4 Log Koc: 2.745 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.03 (estimated) Volatilization from Water: Henry LC: 2.73E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.398E+019 hours (1.832E+018 days) Half-Life from Model Lake : 4.797E+020 hours (1.999E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.85e-012 1.39 1000 Water 48.7 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
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