7-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CCn1cc(c(n1)C)c2ccnc3n2ncc3C#N
InChI=1S/C13H12N6/c1-3-18-8-11(9(2)17-18)12-4-5-15-13-10(6-14)7-16-19(12)13/h4-5,7-8H,3H2,1-2H3
RMKONCNLSYNCEI-UHFFFAOYSA-N
CSID:3961262, http://www.chemspider.com/Chemical-Structure.3961262.html (accessed 15:04, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.89 (Adapted Stein & Brown method) Melting Pt (deg C): 178.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.34E-008 (Modified Grain method) Subcooled liquid VP: 1.73E-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): 444 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.245E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -11.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.924 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9891 Biowin2 (Non-Linear Model) : 0.9905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4844 (weeks-months) Biowin4 (Primary Survey Model) : 3.3500 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1574 Biowin6 (MITI Non-Linear Model): 0.0360 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0290 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): 0.000231 Pa (1.73E-006 mm Hg) Log Koa (Koawin est ): 12.924 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.013 Octanol/air (Koa) model: 2.06 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.32 Mackay model : 0.51 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.0005 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.528 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 83.1 Log Koc: 1.920 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 = 0.606 (BCF = 4.04) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 1.46E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.369E+009 hours (2.654E+008 days) Half-Life from Model Lake : 6.948E+010 hours (2.895E+009 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 2.54e-006 3.06 1000 Water 28.9 900 1000 Soil 71 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.27e+003 hr
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