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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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