2-(4-Benzyl-1-piperazinyl)-6-methyl-5-[4-(2-methyl-2-propanyl)benzyl]-4(1H)-pyrimidinone
Cc1c(c(=O)[nH]c(n1)N2CCN(CC2)Cc3ccccc3)Cc4ccc(cc4)C(C)(C)C
InChI=1S/C27H34N4O/c1-20-24(18-21-10-12-23(13-11-21)27(2,3)4)25(32)29-26(28-20)31-16-14-30(15-17-31)19-22-8-6-5-7-9-22/h5-13H,14-19H2,1-4H3,(H,28,29,32)
HHTZANMKZQDCGL-UHFFFAOYSA-N
CSID:12214026, http://www.chemspider.com/Chemical-Structure.12214026.html (accessed 15:23, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.60 (Adapted Stein & Brown method) Melting Pt (deg C): 291.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-015 (Modified Grain method) Subcooled liquid VP: 1.15E-012 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): 0.01095 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.520E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -15.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5463 Biowin2 (Non-Linear Model) : 0.1209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6736 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9268 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4164 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7090 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): 1.53E-010 Pa (1.15E-012 mm Hg) Log Koa (Koawin est ): 21.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+004 Octanol/air (Koa) model: 2.41E+009 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 = 224.2517 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.572 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 : 1.185E+007 Log Koc: 7.074 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 = 4.039 (BCF = 1.094e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 3.52E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.452E+014 hours (1.438E+013 days) Half-Life from Model Lake : 3.765E+015 hours (1.569E+014 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 5.91e-006 0.875 1000 Water 1.04 4.32e+003 1000 Soil 58.6 8.64e+003 1000 Sediment 40.3 3.89e+004 0 Persistence Time: 1.34e+004 hr
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