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N-(2-Bromophenyl)-5-ethyl-3-methyl-1-benzofuran-2-carboxamide
CCc1ccc2c(c1)c(c(o2)C(=O)Nc3ccccc3Br)C
InChI=1S/C18H16BrNO2/c1-3-12-8-9-16-13(10-12)11(2)17(22-16)18(21)20-15-7-5-4-6-14(15)19/h4-10H,3H2,1-2H3,(H,20,21)
XVEPOZJRXLJHRM-UHFFFAOYSA-N
CSID:1048295, http://www.chemspider.com/Chemical-Structure.1048295.html (accessed 08:02, Jul 9, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.74 (Adapted Stein & Brown method) Melting Pt (deg C): 210.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-010 (Modified Grain method) Subcooled liquid VP: 3.73E-008 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): 0.3539 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059429 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.67E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.368E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -8.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7861 Biowin2 (Non-Linear Model) : 0.5223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0676 (months ) Biowin4 (Primary Survey Model) : 3.2457 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0165 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9729 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): 4.97E-006 Pa (3.73E-008 mm Hg) Log Koa (Koawin est ): 13.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.603 Octanol/air (Koa) model: 6.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.7623 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.672 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.909E+004 Log Koc: 4.281 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 = 3.081 (BCF = 1205) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 7.67E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.445E+007 hours (6.02E+005 days) Half-Life from Model Lake : 1.576E+008 hours (6.567E+006 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.0089 3.34 1000 Water 6.87 1.44e+003 1000 Soil 75.9 2.88e+003 1000 Sediment 17.2 1.3e+004 0 Persistence Time: 3.16e+003 hr
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