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4-{[3-(Dimethylamino)propyl]amino}-1-methyl-3-nitro-2(1H)-quinolinone
Cn1c2ccccc2c(c(c1=O)[N+](=O)[O-])NCCCN(C)C
InChI=1S/C15H20N4O3/c1-17(2)10-6-9-16-13-11-7-4-5-8-12(11)18(3)15(20)14(13)19(21)22/h4-5,7-8,16H,6,9-10H2,1-3H3
ATVAHGZEIIHVQC-UHFFFAOYSA-N
CSID:2192192, http://www.chemspider.com/Chemical-Structure.2192192.html (accessed 12:29, May 10, 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) = 0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.05 (Adapted Stein & Brown method) Melting Pt (deg C): 192.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-009 (Modified Grain method) Subcooled liquid VP: 3.28E-007 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): 1529 log Kow used: 0.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.03E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.498E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.57 (KowWin est) Log Kaw used: -15.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7614 Biowin2 (Non-Linear Model) : 0.5659 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2420 (months ) Biowin4 (Primary Survey Model) : 3.3693 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0641 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1718 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): 4.37E-005 Pa (3.28E-007 mm Hg) Log Koa (Koawin est ): 16.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0686 Octanol/air (Koa) model: 3.18E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.712 Mackay model : 0.846 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.2918 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.749 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.210000 E-17 cm3/molecule-sec Half-Life = 5.457 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.779 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1601 Log Koc: 3.204 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 = 0.500 (BCF = 3.162) log Kow used: 0.57 (estimated) Volatilization from Water: Henry LC: 7.03E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.453E+014 hours (6.054E+012 days) Half-Life from Model Lake : 1.585E+015 hours (6.604E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.52e-010 1.48 1000 Water 46.9 1.44e+003 1000 Soil 53 2.88e+003 1000 Sediment 0.0946 1.3e+004 0 Persistence Time: 1.22e+003 hr
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