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3-(2,4-Dimethylphenyl)-2-methyl-4(3H)-quinazolinone
Cc1ccc(c(c1)C)n2c(nc3ccccc3c2=O)C
InChI=1S/C17H16N2O/c1-11-8-9-16(12(2)10-11)19-13(3)18-15-7-5-4-6-14(15)17(19)20/h4-10H,1-3H3
MPMDMUROZIYIIM-UHFFFAOYSA-N
CSID:57045, http://www.chemspider.com/Chemical-Structure.57045.html (accessed 17:36, Apr 27, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.16 (Adapted Stein & Brown method) Melting Pt (deg C): 178.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.89E-008 (Modified Grain method) Subcooled liquid VP: 1.91E-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): 1.346 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7858 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.264E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -6.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.786 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9412 Biowin2 (Non-Linear Model) : 0.9569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4111 (weeks-months) Biowin4 (Primary Survey Model) : 3.5347 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1932 Biowin6 (MITI Non-Linear Model): 0.0604 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2229 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): 0.000255 Pa (1.91E-006 mm Hg) Log Koa (Koawin est ): 11.786 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0118 Octanol/air (Koa) model: 0.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.298 Mackay model : 0.485 Octanol/air (Koa) model: 0.923 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.2168 E-12 cm3/molecule-sec Half-Life = 0.529 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.349 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4108 Log Koc: 3.614 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 = 3.055 (BCF = 1135) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 3.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.131E+005 hours (1.305E+004 days) Half-Life from Model Lake : 3.416E+006 hours (1.423E+005 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.0272 12.7 1000 Water 8.97 900 1000 Soil 75.2 1.8e+003 1000 Sediment 15.8 8.1e+003 0 Persistence Time: 2.07e+003 hr
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