2-(1,4-Diazabicyclo[3.2.2]non-4-yl)-5-methyl[1,3]oxazolo[4,5-b]pyridine
Cc1ccc2c(n1)nc(o2)N3CCN4CCC3CC4
InChI=1S/C14H18N4O/c1-10-2-3-12-13(15-10)16-14(19-12)18-9-8-17-6-4-11(18)5-7-17/h2-3,11H,4-9H2,1H3
BSNKYWSMUAGMDO-UHFFFAOYSA-N
CSID:9359566, http://www.chemspider.com/Chemical-Structure.9359566.html (accessed 07:44, Apr 18, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.57 (Adapted Stein & Brown method) Melting Pt (deg C): 155.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-006 (Modified Grain method) Subcooled liquid VP: 2.74E-005 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): 1875 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.284E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -12.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2687 Biowin2 (Non-Linear Model) : 0.0107 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0439 (months ) Biowin4 (Primary Survey Model) : 2.8305 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0373 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5569 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): 0.00365 Pa (2.74E-005 mm Hg) Log Koa (Koawin est ): 15.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000821 Octanol/air (Koa) model: 444 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0288 Mackay model : 0.0616 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.6561 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.889 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0452 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.782E+004 Log Koc: 4.944 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 = 1.160 (BCF = 14.45) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 3.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.643E+011 hours (1.101E+010 days) Half-Life from Model Lake : 2.884E+012 hours (1.202E+011 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 2.19e-008 0.996 1000 Water 15.7 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.116 1.3e+004 0 Persistence Time: 2.3e+003 hr
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