Try beta.chemspider
3-Cyano-5,7-dimethylimidazo[1,2-a]pyrimidine-2-carboxamide
Cc1cc(n2c(c(nc2n1)C(=O)N)C#N)C
InChI=1S/C10H9N5O/c1-5-3-6(2)15-7(4-11)8(9(12)16)14-10(15)13-5/h3H,1-2H3,(H2,12,16)
XVZBLHOGZKLIIZ-UHFFFAOYSA-N
CSID:1229285, http://www.chemspider.com/Chemical-Structure.1229285.html (accessed 16:21, Jul 27, 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) = 0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.09 (Adapted Stein & Brown method) Melting Pt (deg C): 200.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-009 (Modified Grain method) Subcooled liquid VP: 1.23E-007 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): 4415 log Kow used: 0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5902e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.110E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (KowWin est) Log Kaw used: -14.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.493 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2716 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4373 (weeks-months) Biowin4 (Primary Survey Model) : 3.5404 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3613 Biowin6 (MITI Non-Linear Model): 0.1379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5708 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): 1.64E-005 Pa (1.23E-007 mm Hg) Log Koa (Koawin est ): 15.493 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.183 Octanol/air (Koa) model: 764 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.869 Mackay model : 0.936 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.1291 E-12 cm3/molecule-sec Half-Life = 0.815 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.776 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.76 (estimated) Volatilization from Water: Henry LC: 4.52E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.9E+013 hours (7.918E+011 days) Half-Life from Model Lake : 2.073E+014 hours (8.638E+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 6.37e-009 19.6 1000 Water 42.9 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.087 8.1e+003 0 Persistence Time: 1.02e+003 hr
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