2-({[2-(3,4-Dihydro-1(2H)-quinolinyl)-2-oxoethyl](methyl)amino}methyl)-4(1H)-quinazolinone
CN(CC1=NC(=O)C2=CC=CC=C2N1)CC(=O)N3CCCC4=CC=CC=C43
InChI=1S/C21H22N4O2/c1-24(13-19-22-17-10-4-3-9-16(17)21(27)23-19)14-20(26)25-12-6-8-15-7-2-5-11-18(15)25/h2-5,7,9-11H,6,8,12-14H2,1H3,(H,22,23,27)
MTDOUFMMCOQZJF-UHFFFAOYSA-N
CSID:7555511, http://www.chemspider.com/Chemical-Structure.7555511.html (accessed 21:32, Mar 28, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.54 (Adapted Stein & Brown method) Melting Pt (deg C): 270.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-014 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 50.84 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 484.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.124E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -12.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4008 Biowin2 (Non-Linear Model) : 0.0475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8794 (months ) Biowin4 (Primary Survey Model) : 3.0654 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3333 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2373 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): 2.24E-009 Pa (1.68E-011 mm Hg) Log Koa (Koawin est ): 14.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34E+003 Octanol/air (Koa) model: 159 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 = 145.7494 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.881 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 : 2.439E+005 Log Koc: 5.387 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 = 1.113 (BCF = 12.96) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 8.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.321E+011 hours (5.503E+009 days) Half-Life from Model Lake : 1.441E+012 hours (6.003E+010 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 0.00474 1.76 1000 Water 17.1 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 2.12e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight