2-{4-[4-(4-Chloro-1H-pyrazol-1-yl)butyl]-1-piperazinyl}pyrimidine
c1cnc(nc1)N2CCN(CC2)CCCCn3cc(cn3)Cl
InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2
AHCPKWJUALHOPH-UHFFFAOYSA-N
CSID:54801, http://www.chemspider.com/Chemical-Structure.54801.html (accessed 13:50, Mar 29, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.84 (Adapted Stein & Brown method) Melting Pt (deg C): 177.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.35E-008 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 762.1 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6175.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.86E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.963E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -8.441 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0019 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7740 (months ) Biowin4 (Primary Survey Model) : 2.6435 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0882 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5691 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): 0.000273 Pa (2.05E-006 mm Hg) Log Koa (Koawin est ): 10.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.011 Octanol/air (Koa) model: 0.0191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.284 Mackay model : 0.468 Octanol/air (Koa) model: 0.604 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.0070 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.773 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1104 Log Koc: 3.043 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 = 1.187 (BCF = 15.37) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 8.86E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.184E+007 hours (4.932E+005 days) Half-Life from Model Lake : 1.291E+008 hours (5.38E+006 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 0.00078 1.55 1000 Water 15.4 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.12 1.3e+004 0 Persistence Time: 2.3e+003 hr
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