2-Methyl-3-(3-methyl-2-pyridinyl)-4(3H)-quinazolinone
Cc1cccnc1n2c(nc3ccccc3c2=O)C
InChI=1S/C15H13N3O/c1-10-6-5-9-16-14(10)18-11(2)17-13-8-4-3-7-12(13)15(18)19/h3-9H,1-2H3
LZORTVCIUAAACZ-UHFFFAOYSA-N
CSID:56804, http://www.chemspider.com/Chemical-Structure.56804.html (accessed 10:12, Mar 29, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.99 (Adapted Stein & Brown method) Melting Pt (deg C): 175.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.48E-008 (Modified Grain method) Subcooled liquid VP: 2.7E-006 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): 11.73 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 213.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.108E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -9.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7382 Biowin2 (Non-Linear Model) : 0.7447 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3006 (weeks-months) Biowin4 (Primary Survey Model) : 3.6033 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1571 Biowin6 (MITI Non-Linear Model): 0.0417 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2101 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): 0.00036 Pa (2.7E-006 mm Hg) Log Koa (Koawin est ): 13.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00833 Octanol/air (Koa) model: 12.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.231 Mackay model : 0.4 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.3105 E-12 cm3/molecule-sec Half-Life = 2.481 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.777 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2536 Log Koc: 3.404 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 = 2.273 (BCF = 187.6) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 3.61E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.571E+008 hours (1.071E+007 days) Half-Life from Model Lake : 2.805E+009 hours (1.169E+008 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 3.66e-005 59.5 1000 Water 11.1 900 1000 Soil 87 1.8e+003 1000 Sediment 1.89 8.1e+003 0 Persistence Time: 1.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight