3-[8-Amino-1-(2-phenyl-7-quinolinyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutanol
CC1(CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6)O
InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)
PKCDDUHJAFVJJB-UHFFFAOYSA-N
CSID:9815131, http://www.chemspider.com/Chemical-Structure.9815131.html (accessed 12:31, 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) = 6.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 693.88 (Adapted Stein & Brown method) Melting Pt (deg C): 303.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-019 (Modified Grain method) Subcooled liquid VP: 1.48E-016 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): 0.001056 log Kow used: 6.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.025 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.040E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.11 (KowWin est) Log Kaw used: -20.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3120 Biowin2 (Non-Linear Model) : 0.0143 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8678 (months ) Biowin4 (Primary Survey Model) : 2.9141 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5032 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1039 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): 1.97E-014 Pa (1.48E-016 mm Hg) Log Koa (Koawin est ): 26.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+008 Octanol/air (Koa) model: 5.61E+013 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 = 207.3107 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.619 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.551E+005 Log Koc: 5.407 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 = 4.005 (BCF = 1.012e+004) log Kow used: 6.11 (estimated) Volatilization from Water: Henry LC: 1.38E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.71E+018 hours (3.629E+017 days) Half-Life from Model Lake : 9.502E+019 hours (3.959E+018 days) Removal In Wastewater Treatment: Total removal: 92.57 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.80 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 4.84e-006 1.24 1000 Water 2.15 1.44e+003 1000 Soil 48.7 2.88e+003 1000 Sediment 49.1 1.3e+004 0 Persistence Time: 5.4e+003 hr
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