Try beta.chemspider
2-(3,4-Dimethoxyphenyl)-N-(3-methoxyphenyl)-4-quinolinecarboxamide
COc1cccc(c1)NC(=O)c2cc(nc3c2cccc3)c4ccc(c(c4)OC)OC
InChI=1S/C25H22N2O4/c1-29-18-8-6-7-17(14-18)26-25(28)20-15-22(27-21-10-5-4-9-19(20)21)16-11-12-23(30-2)24(13-16)31-3/h4-15H,1-3H3,(H,26,28)
ANFIRYVMPAFVBM-UHFFFAOYSA-N
CSID:1026774, http://www.chemspider.com/Chemical-Structure.1026774.html (accessed 13:55, May 22, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.02 (Adapted Stein & Brown method) Melting Pt (deg C): 270.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-014 (Modified Grain method) Subcooled liquid VP: 1.73E-011 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): 0.4902 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10296 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.849E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -15.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1561 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0547 (months ) Biowin4 (Primary Survey Model) : 3.6866 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2913 Biowin6 (MITI Non-Linear Model): 0.0437 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5816 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): 2.31E-009 Pa (1.73E-011 mm Hg) Log Koa (Koawin est ): 20.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E+003 Octanol/air (Koa) model: 5.3E+007 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 = 179.7507 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.714 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.516E+005 Log Koc: 5.401 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 = 2.641 (BCF = 437.9) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 2.48E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.806E+014 hours (2.003E+013 days) Half-Life from Model Lake : 5.243E+015 hours (2.185E+014 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 1.09e-006 1.43 1000 Water 7.99 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 5.42 1.3e+004 0 Persistence Time: 3.02e+003 hr
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