Ethyl 5-hydroxy-4-[(4-methyl-1-piperazinyl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
CCOC(=O)c1c2c(ccc(c2CN3CCN(CC3)C)O)oc1c4ccccc4
InChI=1S/C23H26N2O4/c1-3-28-23(27)21-20-17(15-25-13-11-24(2)12-14-25)18(26)9-10-19(20)29-22(21)16-7-5-4-6-8-16/h4-10,26H,3,11-15H2,1-2H3
JXOJPBJBHDCLFP-UHFFFAOYSA-N
CSID:999519, http://www.chemspider.com/Chemical-Structure.999519.html (accessed 02:18, Mar 29, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.57 (Adapted Stein & Brown method) Melting Pt (deg C): 229.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-012 (Modified Grain method) Subcooled liquid VP: 3.49E-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): 135 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2130 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.70E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.458E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -15.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5673 Biowin2 (Non-Linear Model) : 0.4375 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0364 (months ) Biowin4 (Primary Survey Model) : 2.9761 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0921 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1314 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): 4.65E-008 Pa (3.49E-010 mm Hg) Log Koa (Koawin est ): 19.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 64.5 Octanol/air (Koa) model: 3.26E+006 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 = 256.9123 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.976 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.137E+006 Log Koc: 6.056 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 = 1.985 (BCF = 96.6) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 5.7E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.04E+014 hours (8.5E+012 days) Half-Life from Model Lake : 2.226E+015 hours (9.273E+013 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 1.06e-007 0.999 1000 Water 9.22 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.774 1.3e+004 0 Persistence Time: 2.83e+003 hr
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