2-Ethyl-3-phenyl-4(3H)-quinazolinone
CCc1nc2ccccc2c(=O)n1c3ccccc3
InChI=1S/C16H14N2O/c1-2-15-17-14-11-7-6-10-13(14)16(19)18(15)12-8-4-3-5-9-12/h3-11H,2H2,1H3
FDLSIWMJFKVWIC-UHFFFAOYSA-N
CSID:628426, http://www.chemspider.com/Chemical-Structure.628426.html (accessed 15:34, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.56 (Adapted Stein & Brown method) Melting Pt (deg C): 167.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-007 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 5.283 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5188 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.730E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -6.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9666 Biowin2 (Non-Linear Model) : 0.9810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6138 (weeks-months) Biowin4 (Primary Survey Model) : 3.6969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2179 Biowin6 (MITI Non-Linear Model): 0.0924 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4261 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): 0.000489 Pa (3.67E-006 mm Hg) Log Koa (Koawin est ): 11.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00613 Octanol/air (Koa) model: 0.0337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.181 Mackay model : 0.329 Octanol/air (Koa) model: 0.729 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.8515 E-12 cm3/molecule-sec Half-Life = 0.720 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2964 Log Koc: 3.472 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 = 2.590 (BCF = 389.4) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 3.32E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.79E+005 hours (1.163E+004 days) Half-Life from Model Lake : 3.044E+006 hours (1.268E+005 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.0281 17.3 1000 Water 10.8 900 1000 Soil 84.4 1.8e+003 1000 Sediment 4.77 8.1e+003 0 Persistence Time: 1.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight