Try beta.chemspider
(5-Ethoxy-2-phenyl-1-benzofuran-3-yl)(1-piperidinyl)methanone
CCOc1ccc2c(c1)c(c(o2)c3ccccc3)C(=O)N4CCCCC4
InChI=1S/C22H23NO3/c1-2-25-17-11-12-19-18(15-17)20(22(24)23-13-7-4-8-14-23)21(26-19)16-9-5-3-6-10-16/h3,5-6,9-12,15H,2,4,7-8,13-14H2,1H3
FKGHSCOYHUWFOZ-UHFFFAOYSA-N
CSID:599079, http://www.chemspider.com/Chemical-Structure.599079.html (accessed 13:34, Apr 24, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.54 (Adapted Stein & Brown method) Melting Pt (deg C): 214.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-010 (Modified Grain method) Subcooled liquid VP: 2.23E-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): 0.355 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.47E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.798E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -9.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0513 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3366 (weeks-months) Biowin4 (Primary Survey Model) : 3.6310 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2086 Biowin6 (MITI Non-Linear Model): 0.0595 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7527 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): 2.97E-006 Pa (2.23E-008 mm Hg) Log Koa (Koawin est ): 14.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01 Octanol/air (Koa) model: 86.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.7773 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.090 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.112E+005 Log Koc: 5.325 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 = 3.128 (BCF = 1342) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 6.47E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.692E+008 hours (7.048E+006 days) Half-Life from Model Lake : 1.845E+009 hours (7.689E+007 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 0.00219 2.18 1000 Water 8.39 900 1000 Soil 73.6 1.8e+003 1000 Sediment 18 8.1e+003 0 Persistence Time: 2.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight