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N-[2-(1,3-Benzodioxol-5-ylcarbonyl)-1-benzofuran-3-yl]-2-(1-naphthyl)acetamide
c1ccc2c(c1)cccc2CC(=O)Nc3c4ccccc4oc3C(=O)c5ccc6c(c5)OCO6
InChI=1S/C28H19NO5/c30-25(15-18-8-5-7-17-6-1-2-9-20(17)18)29-26-21-10-3-4-11-22(21)34-28(26)27(31)19-12-13-23-24(14-19)33-16-32-23/h1-14H,15-16H2,(H,29,30)
QYGMNIZBJKEUNZ-UHFFFAOYSA-N
CSID:12026717, http://www.chemspider.com/Chemical-Structure.12026717.html (accessed 05:05, Aug 1, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.56 (Adapted Stein & Brown method) Melting Pt (deg C): 295.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.94E-016 (Modified Grain method) Subcooled liquid VP: 7.06E-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): 0.002354 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001115 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.744E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -16.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0690 Biowin2 (Non-Linear Model) : 0.9809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9381 (months ) Biowin4 (Primary Survey Model) : 3.4682 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0889 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3455 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): 9.41E-011 Pa (7.06E-013 mm Hg) Log Koa (Koawin est ): 21.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.19E+004 Octanol/air (Koa) model: 9.59E+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 = 115.7173 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.109 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 : 1.386E+006 Log Koc: 6.142 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 = 2.693 (BCF = 493.3) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 1.98E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.269E+014 hours (2.612E+013 days) Half-Life from Model Lake : 6.839E+015 hours (2.85E+014 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 1.74e-005 2.22 1000 Water 4.05 1.44e+003 1000 Soil 61.2 2.88e+003 1000 Sediment 34.7 1.3e+004 0 Persistence Time: 4.29e+003 hr
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