ChemSpider 2D Image | 5-(2-Furyl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide | C22H19F3N6O2

5-(2-Furyl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

  • Molecular FormulaC22H19F3N6O2
  • Average mass456.421 Da
  • Monoisotopic mass456.152161 Da
  • ChemSpider ID12550057

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5-(2-Furyl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-7-(trifluormethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
5-(2-Furyl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide [ACD/IUPAC Name]
5-(2-Furyl)-N-(3-méthyl-1-phényl-1H-pyrazol-5-yl)-7-(trifluorométhyl)-4,5,6,7-tétrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxamide, 5-(2-furanyl)-4,5,6,7-tetrahydro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)- [ACD/Index Name]
[5-(2-furyl)-7-(trifluoromethyl)(4H,5H,6H,7H-pyrazolo[1,5-a]1,3-diazaperhydroin-3-yl)]-N-(3-methyl-1-phenylpyrazol-5-yl)carboxamide
1093639-24-7 [RN]
5-(furan-2-yl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
5-Furan-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (5-methyl-2-phenyl-2H-pyrazol-3-yl)-amide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 555.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 289.9±30.1 °C
    Index of Refraction: 1.678
    Molar Refractivity: 113.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 633.32
    ACD/KOC (pH 5.5): 3523.69
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 633.35
    ACD/KOC (pH 7.4): 3523.88
    Polar Surface Area: 90 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 301.2±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  3.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  605.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  262.01  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.33E-013  (Modified Grain method)
        Subcooled liquid VP: 5.21E-011 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):  1.297
           log Kow used: 3.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.32172 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.88E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.158E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.54  (KowWin est)
      Log Kaw used:  -18.114  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.654
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1690
       Biowin2 (Non-Linear Model)     :   0.0025
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4356  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.9482  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4786
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1650
     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):  6.95E-009 Pa (5.21E-011 mm Hg)
      Log Koa (Koawin est  ): 21.654
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  432 
           Octanol/air (Koa) model:  1.11E+009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 223.9101 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.573 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9.951E+004
          Log Koc:  4.998 
    
     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 = 2.023 (BCF = 105.4)
           log Kow used: 3.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.88E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.653E+016  hours   (2.772E+015 days)
        Half-Life from Model Lake : 7.258E+017  hours   (3.024E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.97  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    13.78  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       1.03e-009       1.15         1000       
       Water     4.72            4.32e+003    1000       
       Soil      94.7            8.64e+003    1000       
       Sediment  0.574           3.89e+004    0          
         Persistence Time: 7.64e+003 hr
    
    
    
    
                        

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