Try beta.chemspider
Ethyl 5-hydroxy-4-[(4-methyl-1-piperidinyl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
CCOC(=O)c1c2c(ccc(c2CN3CCC(CC3)C)O)oc1c4ccccc4
InChI=1S/C24H27NO4/c1-3-28-24(27)22-21-18(15-25-13-11-16(2)12-14-25)19(26)9-10-20(21)29-23(22)17-7-5-4-6-8-17/h4-10,16,26H,3,11-15H2,1-2H3
YDARBKORYFGQMH-UHFFFAOYSA-N
CSID:1596062, http://www.chemspider.com/Chemical-Structure.1596062.html (accessed 22:08, Apr 23, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.25 (Adapted Stein & Brown method) Melting Pt (deg C): 227.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-012 (Modified Grain method) Subcooled liquid VP: 4.9E-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): 1.832 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8305 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 : 2.69E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.355E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -11.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7730 Biowin2 (Non-Linear Model) : 0.8793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2934 (weeks-months) Biowin4 (Primary Survey Model) : 3.2656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0081 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0171 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): 6.53E-008 Pa (4.9E-010 mm Hg) Log Koa (Koawin est ): 17.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 45.9 Octanol/air (Koa) model: 1.07E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.2078 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.737 Hrs 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 : 2.681E+006 Log Koc: 6.428 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 = 3.674 (BCF = 4722) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 2.69E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.317E+010 hours (1.799E+009 days) Half-Life from Model Lake : 4.71E+011 hours (1.962E+010 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.000331 1.47 1000 Water 4.55 900 1000 Soil 55 1.8e+003 1000 Sediment 40.5 8.1e+003 0 Persistence Time: 2.97e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight