2-[(6-Methoxy-4-methyl-2-quinazolinyl)amino]-5,6-dimethyl-4(1H)-pyrimidinone
Cc1c([nH]c(nc1=O)Nc2nc(c3cc(ccc3n2)OC)C)C
InChI=1S/C16H17N5O2/c1-8-9(2)17-16(20-14(8)22)21-15-18-10(3)12-7-11(23-4)5-6-13(12)19-15/h5-7H,1-4H3,(H2,17,18,19,20,21,22)
PSWDQTMAUUQILQ-UHFFFAOYSA-N
CSID:605755, http://www.chemspider.com/Chemical-Structure.605755.html (accessed 05:19, Apr 20, 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.62 (Adapted Stein & Brown method) Melting Pt (deg C): 246.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-012 (Modified Grain method) Subcooled liquid VP: 3.58E-010 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): 826.6 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.889E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -13.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5522 Biowin2 (Non-Linear Model) : 0.3789 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2432 (months ) Biowin4 (Primary Survey Model) : 3.2988 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1092 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1605 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): 4.77E-008 Pa (3.58E-010 mm Hg) Log Koa (Koawin est ): 14.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 62.8 Octanol/air (Koa) model: 116 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 = 153.4967 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.836 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 3.003E+004 Log Koc: 4.478 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 = 0.297 (BCF = 1.98) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 1.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.023E+012 hours (4.262E+010 days) Half-Life from Model Lake : 1.116E+013 hours (4.649E+011 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 4.11e-005 1.15 1000 Water 38.8 1.44e+003 1000 Soil 61.1 2.88e+003 1000 Sediment 0.0904 1.3e+004 0 Persistence Time: 1.38e+003 hr
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