Try beta.chemspider
4-(2-Furoyl)-3-hydroxy-5-(3-pyridinyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one
c1cc(cnc1)CN2C(C(=C(C2=O)O)C(=O)c3ccco3)c4cccnc4
InChI=1S/C20H15N3O4/c24-18(15-6-3-9-27-15)16-17(14-5-2-8-22-11-14)23(20(26)19(16)25)12-13-4-1-7-21-10-13/h1-11,17,25H,12H2
KFPITHDNEVQILL-UHFFFAOYSA-N
CSID:2181926, http://www.chemspider.com/Chemical-Structure.2181926.html (accessed 03:25, Jul 8, 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) = -0.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.97 (Adapted Stein & Brown method) Melting Pt (deg C): 242.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-015 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 8001 log Kow used: -0.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5157.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.772E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.22 (KowWin est) Log Kaw used: -18.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6421 Biowin2 (Non-Linear Model) : 0.1148 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0556 (months ) Biowin4 (Primary Survey Model) : 3.6016 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0006 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2672 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): 2.45E-010 Pa (1.84E-012 mm Hg) Log Koa (Koawin est ): 17.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+004 Octanol/air (Koa) model: 2.11E+005 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 = 76.2516 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.683 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 6261 Log Koc: 3.797 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: -0.22 (estimated) Volatilization from Water: Henry LC: 1.71E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.509E+016 hours (2.712E+015 days) Half-Life from Model Lake : 7.1E+017 hours (2.958E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.55e-007 2.96 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight