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N-[3-(1H-Imidazol-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
c1cnc2c(cnn2c1)C(=O)NCCCn3ccnc3
InChI=1S/C13H14N6O/c20-13(16-4-1-6-18-8-5-14-10-18)11-9-17-19-7-2-3-15-12(11)19/h2-3,5,7-10H,1,4,6H2,(H,16,20)
ITJNYUDUORPFRF-UHFFFAOYSA-N
CSID:2248327, http://www.chemspider.com/Chemical-Structure.2248327.html (accessed 00:15, May 17, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.59 (Adapted Stein & Brown method) Melting Pt (deg C): 219.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.15E-011 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 4587 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.056e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.095E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -15.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8290 Biowin2 (Non-Linear Model) : 0.8655 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5476 (weeks-months) Biowin4 (Primary Survey Model) : 3.6632 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2404 Biowin6 (MITI Non-Linear Model): 0.0943 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3218 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): 1.47E-006 Pa (1.1E-008 mm Hg) Log Koa (Koawin est ): 15.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05 Octanol/air (Koa) model: 1.89E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.5893 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.46 Log Koc: 1.638 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 = 0.500 (BCF = 3.162) log Kow used: 0.70 (estimated) Volatilization from Water: Henry LC: 1.59E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.054E+013 hours (2.522E+012 days) Half-Life from Model Lake : 6.604E+014 hours (2.752E+013 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.5e-008 3.15 1000 Water 43.3 900 1000 Soil 56.6 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 1.02e+003 hr
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