5-Benzyl-6-methyl-2-(4-methyl-1-piperazinyl)-4(1H)-pyrimidinone
Cc1c(c(=O)nc([nH]1)N2CCN(CC2)C)Cc3ccccc3
InChI=1S/C17H22N4O/c1-13-15(12-14-6-4-3-5-7-14)16(22)19-17(18-13)21-10-8-20(2)9-11-21/h3-7H,8-12H2,1-2H3,(H,18,19,22)
QOJNMYLYKDVUFY-UHFFFAOYSA-N
CSID:1498574, http://www.chemspider.com/Chemical-Structure.1498574.html (accessed 01:47, 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) = -0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.58 (Adapted Stein & Brown method) Melting Pt (deg C): 225.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-011 (Modified Grain method) Subcooled liquid VP: 5.16E-009 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): 1.585e+004 log Kow used: -0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.487e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.942E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.12 (KowWin est) Log Kaw used: -15.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5830 Biowin2 (Non-Linear Model) : 0.2544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2321 (months ) Biowin4 (Primary Survey Model) : 3.0656 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1953 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2587 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): 6.88E-007 Pa (5.16E-009 mm Hg) Log Koa (Koawin est ): 15.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.36 Octanol/air (Koa) model: 270 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.0160 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.734 Min 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): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.917E+005 Log Koc: 5.283 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 = 0.500 (BCF = 3.162) log Kow used: -0.12 (estimated) Volatilization from Water: Henry LC: 1.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.984E+013 hours (2.493E+012 days) Half-Life from Model Lake : 6.528E+014 hours (2.72E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.04e-008 0.762 1000 Water 49 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 0.0958 1.3e+004 0 Persistence Time: 1.18e+003 hr
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