Try beta.chemspider
2-Amino-6,7-dimethoxy-N-phenyl-3-quinolinecarboxamide
COc1cc2cc(c(nc2cc1OC)N)C(=O)Nc3ccccc3
InChI=1S/C18H17N3O3/c1-23-15-9-11-8-13(17(19)21-14(11)10-16(15)24-2)18(22)20-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,19,21)(H,20,22)
DXTQMJCEDQUJSJ-UHFFFAOYSA-N
CSID:535177, http://www.chemspider.com/Chemical-Structure.535177.html (accessed 17:37, Jul 1, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.70 (Adapted Stein & Brown method) Melting Pt (deg C): 233.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-011 (Modified Grain method) Subcooled liquid VP: 1.99E-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): 18.66 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.217 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.576E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -17.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9619 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2012 (months ) Biowin4 (Primary Survey Model) : 3.6374 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1761 Biowin6 (MITI Non-Linear Model): 0.0292 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3580 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): 2.65E-007 Pa (1.99E-009 mm Hg) Log Koa (Koawin est ): 20.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.3 Octanol/air (Koa) model: 4.3E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.0757 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.600 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3448 Log Koc: 3.538 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 = 1.717 (BCF = 52.12) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 1.93E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.455E+015 hours (2.273E+014 days) Half-Life from Model Lake : 5.951E+016 hours (2.48E+015 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 6.66e-010 1.2 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.355 1.3e+004 0 Persistence Time: 2.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight