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N-[1-(2-Furoyl)-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl]-N-phenyl-2-furamide
CC1CC(c2ccccc2N1C(=O)c3ccco3)N(c4ccccc4)C(=O)c5ccco5
InChI=1S/C26H22N2O4/c1-18-17-22(28(19-9-3-2-4-10-19)26(30)24-14-8-16-32-24)20-11-5-6-12-21(20)27(18)25(29)23-13-7-15-31-23/h2-16,18,22H,17H2,1H3
MYKQEFFQJACTID-UHFFFAOYSA-N
CSID:2144803, http://www.chemspider.com/Chemical-Structure.2144803.html (accessed 16:56, May 23, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.33 (Adapted Stein & Brown method) Melting Pt (deg C): 249.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.89E-013 (Modified Grain method) Subcooled liquid VP: 2.7E-010 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): 1.352 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.105E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -9.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0929 Biowin2 (Non-Linear Model) : 0.9842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1703 (months ) Biowin4 (Primary Survey Model) : 3.6482 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1573 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6400 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): 3.6E-008 Pa (2.7E-010 mm Hg) Log Koa (Koawin est ): 13.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 83.3 Octanol/air (Koa) model: 2.87 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.3443 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.049 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.297E+005 Log Koc: 5.518 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 = 2.176 (BCF = 150.1) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 1.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.051E+008 hours (4.381E+006 days) Half-Life from Model Lake : 1.147E+009 hours (4.779E+007 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 0.0445 2.1 1000 Water 12.7 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 1.99 1.3e+004 0 Persistence Time: 1.83e+003 hr
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