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N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-quinolinecarboxamide
COc1ccc(cc1OC)CCNC(=O)c2ccc3ccccc3n2
InChI=1S/C20H20N2O3/c1-24-18-10-7-14(13-19(18)25-2)11-12-21-20(23)17-9-8-15-5-3-4-6-16(15)22-17/h3-10,13H,11-12H2,1-2H3,(H,21,23)
FWUIAOQTIZMVIB-UHFFFAOYSA-N
CSID:588295, http://www.chemspider.com/Chemical-Structure.588295.html (accessed 20:13, Apr 24, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.34 (Adapted Stein & Brown method) Melting Pt (deg C): 224.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55E-011 (Modified Grain method) Subcooled liquid VP: 6.24E-009 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): 3.93 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.124E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -14.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1160 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2105 (months ) Biowin4 (Primary Survey Model) : 3.6535 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2970 Biowin6 (MITI Non-Linear Model): 0.0971 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4896 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): 8.32E-007 Pa (6.24E-009 mm Hg) Log Koa (Koawin est ): 17.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.61 Octanol/air (Koa) model: 1.78E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.8137 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.838 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.189E+004 Log Koc: 4.504 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 = 2.257 (BCF = 180.7) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 2.33E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.609E+012 hours (1.92E+011 days) Half-Life from Model Lake : 5.028E+013 hours (2.095E+012 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 2.33e-007 3.68 1000 Water 8.69 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.76 1.3e+004 0 Persistence Time: 2.89e+003 hr
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