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2,2,4-Trimethyl-N-(3-nitrophenyl)-1(2H)-quinolinecarboxamide
CC1=CC(N(c2c1cccc2)C(=O)Nc3cccc(c3)[N+](=O)[O-])(C)C
InChI=1S/C19H19N3O3/c1-13-12-19(2,3)21(17-10-5-4-9-16(13)17)18(23)20-14-7-6-8-15(11-14)22(24)25/h4-12H,1-3H3,(H,20,23)
STXFPBSHQJHYNP-UHFFFAOYSA-N
CSID:645744, http://www.chemspider.com/Chemical-Structure.645744.html (accessed 02:45, May 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.09 (Adapted Stein & Brown method) Melting Pt (deg C): 212.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-010 (Modified Grain method) Subcooled liquid VP: 2.89E-008 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): 0.2112 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033838 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.62E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.222E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -9.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0980 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0719 (months ) Biowin4 (Primary Survey Model) : 3.0992 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3384 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7879 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): 3.85E-006 Pa (2.89E-008 mm Hg) Log Koa (Koawin est ): 14.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.779 Octanol/air (Koa) model: 190 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.7714 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.249 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.745E+004 Log Koc: 4.439 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 = 3.396 (BCF = 2492) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 6.62E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.624E+008 hours (6.769E+006 days) Half-Life from Model Lake : 1.772E+009 hours (7.384E+007 days) Removal In Wastewater Treatment: Total removal: 85.54 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 0.000948 1.12 1000 Water 4.9 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 29.4 1.3e+004 0 Persistence Time: 3.87e+003 hr
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