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N-[2-Methoxy-4-({[4-(2-methyl-2-propanyl)phenoxy]acetyl}amino)phenyl]-1-benzofuran-2-carboxamide
CC(C)(C)c1ccc(cc1)OCC(=O)Nc2ccc(c(c2)OC)NC(=O)c3cc4ccccc4o3
InChI=1S/C28H28N2O5/c1-28(2,3)19-9-12-21(13-10-19)34-17-26(31)29-20-11-14-22(24(16-20)33-4)30-27(32)25-15-18-7-5-6-8-23(18)35-25/h5-16H,17H2,1-4H3,(H,29,31)(H,30,32)
JHTIQFKVTXBJGZ-UHFFFAOYSA-N
CSID:877142, http://www.chemspider.com/Chemical-Structure.877142.html (accessed 19:01, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.35 (Adapted Stein & Brown method) Melting Pt (deg C): 307.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.27E-017 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 0.03451 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00045038 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.670E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -13.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.644 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0228 Biowin2 (Non-Linear Model) : 0.9885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7181 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5776 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1673 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7153 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): 1.81E-011 Pa (1.36E-013 mm Hg) Log Koa (Koawin est ): 18.644 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+005 Octanol/air (Koa) model: 1.08E+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 = 137.0386 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.937 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 : 2.762E+005 Log Koc: 5.441 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 = 3.351 (BCF = 2241) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 1.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.26E+012 hours (5.251E+010 days) Half-Life from Model Lake : 1.375E+013 hours (5.728E+011 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.00778 1.87 1000 Water 3.07 4.32e+003 1000 Soil 70.8 8.64e+003 1000 Sediment 26.2 3.89e+004 0 Persistence Time: 7.58e+003 hr
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