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N-[2-(4-Chlorobenzoyl)-3-methyl-1-benzofuran-5-yl]-3,4,5-trimethoxybenzamide
Cc1c2cc(ccc2oc1C(=O)c3ccc(cc3)Cl)NC(=O)c4cc(c(c(c4)OC)OC)OC
InChI=1S/C26H22ClNO6/c1-14-19-13-18(28-26(30)16-11-21(31-2)25(33-4)22(12-16)32-3)9-10-20(19)34-24(14)23(29)15-5-7-17(27)8-6-15/h5-13H,1-4H3,(H,28,30)
ZVHPTRANPZRTBD-UHFFFAOYSA-N
CSID:21073096, http://www.chemspider.com/Chemical-Structure.21073096.html (accessed 08:47, Aug 4, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.91 (Adapted Stein & Brown method) Melting Pt (deg C): 282.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-015 (Modified Grain method) Subcooled liquid VP: 3.82E-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): 0.06876 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0050307 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.024E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -15.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0040 Biowin2 (Non-Linear Model) : 0.9768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6061 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3360 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2373 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4613 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): 5.09E-010 Pa (3.82E-012 mm Hg) Log Koa (Koawin est ): 20.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89E+003 Octanol/air (Koa) model: 5.86E+007 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 = 165.8357 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.774 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 : 3.847E+005 Log Koc: 5.585 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 = 2.198 (BCF = 157.8) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 7.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.767E+014 hours (7.361E+012 days) Half-Life from Model Lake : 1.927E+015 hours (8.03E+013 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 5.11e-006 1.55 1000 Water 3.14 4.32e+003 1000 Soil 86 8.64e+003 1000 Sediment 10.9 3.89e+004 0 Persistence Time: 9.13e+003 hr
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