Try beta.chemspider
Ethyl 5-methoxy-2-[(4-phenyl-1-piperazinyl)methyl]-1-benzofuran-3-carboxylate
CCOC(=O)c1c2cc(ccc2oc1CN3CCN(CC3)c4ccccc4)OC
InChI=1S/C23H26N2O4/c1-3-28-23(26)22-19-15-18(27-2)9-10-20(19)29-21(22)16-24-11-13-25(14-12-24)17-7-5-4-6-8-17/h4-10,15H,3,11-14,16H2,1-2H3
MIEMXSWIWBALIF-UHFFFAOYSA-N
CSID:550235, http://www.chemspider.com/Chemical-Structure.550235.html (accessed 03:15, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.70 (Adapted Stein & Brown method) Melting Pt (deg C): 212.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-010 (Modified Grain method) Subcooled liquid VP: 2.79E-008 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): 5.713 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.166 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.89E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.580E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -11.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5834 Biowin2 (Non-Linear Model) : 0.7481 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9219 (months ) Biowin4 (Primary Survey Model) : 3.0136 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0471 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1296 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): 3.72E-006 Pa (2.79E-008 mm Hg) Log Koa (Koawin est ): 15.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.806 Octanol/air (Koa) model: 1.6E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 320.6496 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.017 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.585E+004 Log Koc: 4.819 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.700 (BCF = 501.6) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 9.89E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.176E+010 hours (4.899E+008 days) Half-Life from Model Lake : 1.283E+011 hours (5.344E+009 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 2e-005 0.801 1000 Water 7.85 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 6.43 1.3e+004 0 Persistence Time: 3.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight