Ethyl 7-amino-6-cyano-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CCOC(=O)c1c(nn2c1ncc(c2N)C#N)C
InChI=1S/C11H11N5O2/c1-3-18-11(17)8-6(2)15-16-9(13)7(4-12)5-14-10(8)16/h5H,3,13H2,1-2H3
VUEDNRGBAZEDMW-UHFFFAOYSA-N
CSID:2252787, http://www.chemspider.com/Chemical-Structure.2252787.html (accessed 18:00, 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) = 0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.87 (Adapted Stein & Brown method) Melting Pt (deg C): 172.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-007 (Modified Grain method) Subcooled liquid VP: 3.82E-006 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): 2897 log Kow used: 0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3547e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.270E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.79 (KowWin est) Log Kaw used: -13.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9329 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5052 (weeks-months) Biowin4 (Primary Survey Model) : 3.4808 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3397 Biowin6 (MITI Non-Linear Model): 0.0976 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2093 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): 0.000509 Pa (3.82E-006 mm Hg) Log Koa (Koawin est ): 14.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00589 Octanol/air (Koa) model: 125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.175 Mackay model : 0.32 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.9665 E-12 cm3/molecule-sec Half-Life = 0.397 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.760 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.248 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.09 Log Koc: 1.233 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.79 (estimated) Volatilization from Water: Henry LC: 2.96E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.098E+012 hours (1.291E+011 days) Half-Life from Model Lake : 3.379E+013 hours (1.408E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 5.02e-009 9.52 1000 Water 42.6 900 1000 Soil 57.3 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight