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N-{4-[(4-Isobutoxybenzoyl)amino]-2-methylphenyl}-1-benzofuran-2-carboxamide
Cc1cc(ccc1NC(=O)c2cc3ccccc3o2)NC(=O)c4ccc(cc4)OCC(C)C
InChI=1S/C27H26N2O4/c1-17(2)16-32-22-11-8-19(9-12-22)26(30)28-21-10-13-23(18(3)14-21)29-27(31)25-15-20-6-4-5-7-24(20)33-25/h4-15,17H,16H2,1-3H3,(H,28,30)(H,29,31)
TYWUWEXYMISDHM-UHFFFAOYSA-N
CSID:2249463, http://www.chemspider.com/Chemical-Structure.2249463.html (accessed 14:12, May 21, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.29 (Adapted Stein & Brown method) Melting Pt (deg C): 298.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.89E-016 (Modified Grain method) Subcooled liquid VP: 4.39E-013 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): 0.06393 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00017587 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.543E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -12.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.744 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1438 Biowin2 (Non-Linear Model) : 0.9928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9799 (months ) Biowin4 (Primary Survey Model) : 3.6287 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0162 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9376 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): 5.85E-011 Pa (4.39E-013 mm Hg) Log Koa (Koawin est ): 17.744 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.13E+004 Octanol/air (Koa) model: 1.36E+005 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 = 84.8302 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.513 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 : 1.777E+005 Log Koc: 5.250 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 = 3.280 (BCF = 1907) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 6.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.886E+011 hours (7.859E+009 days) Half-Life from Model Lake : 2.058E+012 hours (8.573E+010 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.0337 3.03 1000 Water 6.79 1.44e+003 1000 Soil 63.3 2.88e+003 1000 Sediment 29.8 1.3e+004 0 Persistence Time: 2.81e+003 hr
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