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5-Methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
Cc1cc(n2c(n1)c(cn2)C#N)c3ccccc3
InChI=1S/C14H10N4/c1-10-7-13(11-5-3-2-4-6-11)18-14(17-10)12(8-15)9-16-18/h2-7,9H,1H3
YLUWQESESYCEMX-UHFFFAOYSA-N
CSID:920906, http://www.chemspider.com/Chemical-Structure.920906.html (accessed 15:49, May 19, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.55 (Adapted Stein & Brown method) Melting Pt (deg C): 169.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-007 (Modified Grain method) Subcooled liquid VP: 5.15E-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): 95.76 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 236.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.53E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.279E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -9.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1258 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5463 (weeks-months) Biowin4 (Primary Survey Model) : 3.3809 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1859 Biowin6 (MITI Non-Linear Model): 0.0544 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0145 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): 0.000687 Pa (5.15E-006 mm Hg) Log Koa (Koawin est ): 12.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00437 Octanol/air (Koa) model: 0.31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.136 Mackay model : 0.259 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.4308 E-12 cm3/molecule-sec Half-Life = 0.741 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.894 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.198 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 442.6 Log Koc: 2.646 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 = 1.296 (BCF = 19.78) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 7.53E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.19E+008 hours (4.959E+006 days) Half-Life from Model Lake : 1.298E+009 hours (5.409E+007 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 7.36e-005 17.8 1000 Water 15.2 900 1000 Soil 84.6 1.8e+003 1000 Sediment 0.148 8.1e+003 0 Persistence Time: 1.68e+003 hr
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