2-Methyl-3-phenyl-4(3H)-quinazolinone
Cc1nc2ccccc2c(=O)n1c3ccccc3
InChI=1S/C15H12N2O/c1-11-16-14-10-6-5-9-13(14)15(18)17(11)12-7-3-2-4-8-12/h2-10H,1H3
LGNHCOKGKIUFDW-UHFFFAOYSA-N
CSID:57041, http://www.chemspider.com/Chemical-Structure.57041.html (accessed 12:29, Apr 19, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.96 (Adapted Stein & Brown method) Melting Pt (deg C): 160.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-007 (Modified Grain method) Subcooled liquid VP: 7.04E-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): 16.57 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.441E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -6.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9733 Biowin2 (Non-Linear Model) : 0.9844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6448 (weeks-months) Biowin4 (Primary Survey Model) : 3.7172 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2102 Biowin6 (MITI Non-Linear Model): 0.0904 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4521 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): 0.000939 Pa (7.04E-006 mm Hg) Log Koa (Koawin est ): 10.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0032 Octanol/air (Koa) model: 0.0145 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.103 Mackay model : 0.204 Octanol/air (Koa) model: 0.537 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.7027 E-12 cm3/molecule-sec Half-Life = 0.781 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.367 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1534 Log Koc: 3.186 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 = 2.212 (BCF = 163) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 2.5E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.6E+005 hours (1.5E+004 days) Half-Life from Model Lake : 3.927E+006 hours (1.636E+005 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 0.0201 18.7 1000 Water 11.4 900 1000 Soil 87 1.8e+003 1000 Sediment 1.6 8.1e+003 0 Persistence Time: 1.82e+003 hr
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