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5-(3-Pyridinylmethyl)-1-benzofuran-2-carboxylate
c1cc(cnc1)Cc2ccc3c(c2)cc(o3)C(=O)[O-]
InChI=1S/C15H11NO3/c17-15(18)14-8-12-7-10(3-4-13(12)19-14)6-11-2-1-5-16-9-11/h1-5,7-9H,6H2,(H,17,18)/p-1
VHWFITPGPFLBGT-UHFFFAOYSA-M
CSID:3318, http://www.chemspider.com/Chemical-Structure.3318.html (accessed 12:23, Jul 19, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.87 (Adapted Stein & Brown method) Melting Pt (deg C): 175.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.04E-008 (Modified Grain method) Subcooled liquid VP: 2.57E-006 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): 775.8 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 119.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.024E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -10.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7039 Biowin2 (Non-Linear Model) : 0.6843 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4384 (weeks-months) Biowin4 (Primary Survey Model) : 3.4028 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3122 Biowin6 (MITI Non-Linear Model): 0.1230 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8575 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): 0.000343 Pa (2.57E-006 mm Hg) Log Koa (Koawin est ): 13.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00875 Octanol/air (Koa) model: 8.49 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.24 Mackay model : 0.412 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.0000 E-12 cm3/molecule-sec Half-Life = 0.465 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.581 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5955 Log Koc: 3.775 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 = 0.500 (BCF = 3.162) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 1.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.575E+008 hours (3.156E+007 days) Half-Life from Model Lake : 8.264E+009 hours (3.443E+008 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 1.31e-005 11.2 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.476 8.1e+003 0 Persistence Time: 1.81e+003 hr
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