1-[4-(5-Isopropyl-2,6-dimethyl-4-pyrimidinyl)-1-piperazinyl]-1-hexanone
CCCCCC(=O)N1CCN(CC1)c2c(c(nc(n2)C)C)C(C)C
InChI=1S/C19H32N4O/c1-6-7-8-9-17(24)22-10-12-23(13-11-22)19-18(14(2)3)15(4)20-16(5)21-19/h14H,6-13H2,1-5H3
HMDGRRJHBZBLMO-UHFFFAOYSA-N
CSID:4341322, http://www.chemspider.com/Chemical-Structure.4341322.html (accessed 12:41, Mar 28, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.17 (Adapted Stein & Brown method) Melting Pt (deg C): 185.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-008 (Modified Grain method) Subcooled liquid VP: 8.13E-007 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): 5.528 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 845.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.369E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -11.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8666 Biowin2 (Non-Linear Model) : 0.9114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2292 (months ) Biowin4 (Primary Survey Model) : 3.3489 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1157 Biowin6 (MITI Non-Linear Model): 0.0314 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5641 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): 0.000108 Pa (8.13E-007 mm Hg) Log Koa (Koawin est ): 14.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0277 Octanol/air (Koa) model: 201 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.5 Mackay model : 0.689 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.1837 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.648 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4503 Log Koc: 3.653 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 = 2.144 (BCF = 139.4) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 1.46E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.312E+009 hours (3.047E+008 days) Half-Life from Model Lake : 7.977E+010 hours (3.324E+009 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 1.64e-006 1.3 1000 Water 8.89 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.24 1.3e+004 0 Persistence Time: 2.87e+003 hr
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