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7-[4-(2-Methyl-2-propen-1-yl)-1-piperazinyl]-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidine
CCCc1cc(n2c(n1)c(cn2)c3ccccc3)N4CCN(CC4)CC(=C)C
InChI=1S/C23H29N5/c1-4-8-20-15-22(27-13-11-26(12-14-27)17-18(2)3)28-23(25-20)21(16-24-28)19-9-6-5-7-10-19/h5-7,9-10,15-16H,2,4,8,11-14,17H2,1,3H3
PTJHUPSSQHNVFZ-UHFFFAOYSA-N
CSID:4092218, http://www.chemspider.com/Chemical-Structure.4092218.html (accessed 20:51, Jul 1, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.42 (Adapted Stein & Brown method) Melting Pt (deg C): 217.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-010 (Modified Grain method) Subcooled liquid VP: 1.58E-008 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): 1.653 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 110.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.245E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -12.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3410 Biowin2 (Non-Linear Model) : 0.0122 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8069 (months ) Biowin4 (Primary Survey Model) : 2.6663 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3819 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6195 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): 2.11E-006 Pa (1.58E-008 mm Hg) Log Koa (Koawin est ): 17.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42 Octanol/air (Koa) model: 7E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 374.8106 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.547 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.145E+005 Log Koc: 5.331 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 = 3.291 (BCF = 1955) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 1.3E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.727E+010 hours (3.636E+009 days) Half-Life from Model Lake : 9.521E+011 hours (3.967E+010 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 3.84e-006 0.665 1000 Water 5.42 1.44e+003 1000 Soil 70.2 2.88e+003 1000 Sediment 24.3 1.3e+004 0 Persistence Time: 3.74e+003 hr
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