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3-Methyl-N-propyl[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CCCNc1c2c(noc2ncn1)C
InChI=1S/C9H12N4O/c1-3-4-10-8-7-6(2)13-14-9(7)12-5-11-8/h5H,3-4H2,1-2H3,(H,10,11,12)
KGKKPMDAMDPNJB-UHFFFAOYSA-N
CSID:3033922, http://www.chemspider.com/Chemical-Structure.3033922.html (accessed 18:48, Jul 6, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.78 (Adapted Stein & Brown method) Melting Pt (deg C): 118.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.1E-005 (Modified Grain method) Subcooled liquid VP: 0.000678 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): 1299 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5969e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.53E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.577E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -9.732 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4770 Biowin2 (Non-Linear Model) : 0.2591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5646 (weeks-months) Biowin4 (Primary Survey Model) : 3.3935 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1315 Biowin6 (MITI Non-Linear Model): 0.0500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0635 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): 0.0904 Pa (0.000678 mm Hg) Log Koa (Koawin est ): 11.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.32E-005 Octanol/air (Koa) model: 0.0895 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0012 Mackay model : 0.00265 Octanol/air (Koa) model: 0.877 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.5262 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.183 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00192 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1458 Log Koc: 3.164 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 = 0.713 (BCF = 5.162) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 4.53E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.792E+008 hours (7.466E+006 days) Half-Life from Model Lake : 1.955E+009 hours (8.145E+007 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 4.63e-005 2.37 1000 Water 26.3 900 1000 Soil 73.6 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.34e+003 hr
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