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N-Cyclopropyl-4-[6-(4-morpholinyl)pyrazolo[1,5-b]pyridazin-3-yl]-2-pyrimidinamine
C1CC1NC2=NC=CC(=N2)C3=C4C=CC(=NN4N=C3)N5CCOCC5
InChI=1S/C17H19N7O/c1-2-12(1)20-17-18-6-5-14(21-17)13-11-19-24-15(13)3-4-16(22-24)23-7-9-25-10-8-23/h3-6,11-12H,1-2,7-10H2,(H,18,20,21)
RLKIXFRFDGFKOP-UHFFFAOYSA-N
CSID:8368964, http://www.chemspider.com/Chemical-Structure.8368964.html (accessed 09:23, May 23, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.75 (Adapted Stein & Brown method) Melting Pt (deg C): 213.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-010 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 68.99 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 796.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.76E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.467E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -14.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1994 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0552 (months ) Biowin4 (Primary Survey Model) : 2.9548 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3607 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9316 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): 3.12E-006 Pa (2.34E-008 mm Hg) Log Koa (Koawin est ): 16.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.962 Octanol/air (Koa) model: 1.64E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 284.1630 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.101 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.54 Log Koc: 1.192 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 = 1.130 (BCF = 13.48) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 8.76E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.228E+013 hours (5.115E+011 days) Half-Life from Model Lake : 1.339E+014 hours (5.58E+012 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 2.88e-008 0.903 1000 Water 16.2 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 2.26e+003 hr
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