Try beta.chemspider
5-Ethoxy-N-[2-(1H-indol-3-yl)ethyl]-2-phenyl-1-benzofuran-3-carboxamide
CCOc1ccc2c(c1)c(c(o2)c3ccccc3)C(=O)NCCc4c[nH]c5c4cccc5
InChI=1S/C27H24N2O3/c1-2-31-20-12-13-24-22(16-20)25(26(32-24)18-8-4-3-5-9-18)27(30)28-15-14-19-17-29-23-11-7-6-10-21(19)23/h3-13,16-17,29H,2,14-15H2,1H3,(H,28,30)
ZAVYMYGSMLMCSW-UHFFFAOYSA-N
CSID:1110529, http://www.chemspider.com/Chemical-Structure.1110529.html (accessed 01:26, Apr 30, 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.72 (Adapted Stein & Brown method) Melting Pt (deg C): 291.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-015 (Modified Grain method) Subcooled liquid VP: 1.14E-012 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): 0.0006363 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.097E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -14.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0703 Biowin2 (Non-Linear Model) : 0.9866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0959 (months ) Biowin4 (Primary Survey Model) : 3.4542 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0785 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7256 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): 1.52E-010 Pa (1.14E-012 mm Hg) Log Koa (Koawin est ): 21.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+004 Octanol/air (Koa) model: 2.67E+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 = 220.9197 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 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 : 1.062E+007 Log Koc: 7.026 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 = 4.187 (BCF = 1.537e+004) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 5.03E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.398E+013 hours (9.992E+011 days) Half-Life from Model Lake : 2.616E+014 hours (1.09E+013 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 0.000198 1.16 1000 Water 1.77 1.44e+003 1000 Soil 45.9 2.88e+003 1000 Sediment 52.3 1.3e+004 0 Persistence Time: 5.67e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight