ChemSpider 2D Image | [4-(2-Furylmethyl)-1-piperazinyl][5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone | C23H20F3N5O2

[4-(2-Furylmethyl)-1-piperazinyl][5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

  • Molecular FormulaC23H20F3N5O2
  • Average mass455.432 Da
  • Monoisotopic mass455.156921 Da
  • ChemSpider ID12535300

More details:

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

[4-(2-Furylmethyl)-1-piperazinyl][5-phenyl-7-(trifluormethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanon [German] [ACD/IUPAC Name]
[4-(2-Furylmethyl)-1-piperazinyl][5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone [ACD/IUPAC Name]
[4-(2-Furylméthyl)-1-pipérazinyl][5-phényl-7-(trifluorométhyl)pyrazolo[1,5-a]pyrimidin-2-yl]méthanone [French] [ACD/IUPAC Name]
[4-(2-Furylmethyl)piperazin-1-yl][5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
Methanone, [4-(2-furanylmethyl)-1-piperazinyl][5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]- [ACD/Index Name]
(4-Furan-2-ylmethyl-piperazin-1-yl)-(5-phenyl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-2-yl)-methanone
[4-(furan-2-ylmethyl)piperazin-1-yl][5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
2-{[4-(2-furylmethyl)-1-piperazinyl]carbonyl}-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
4-(2-furylmethyl)piperazinyl 5-phenyl-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl) ketone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 116.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 16.42
ACD/KOC (pH 5.5): 173.80
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.56
ACD/KOC (pH 7.4): 672.58
Polar Surface Area: 67 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 319.5±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-012  (Modified Grain method)
    Subcooled liquid VP: 6.37E-010 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):  1.407
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.181 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -16.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1433
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3927  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8386  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4435
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0302
 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):  8.49E-008 Pa (6.37E-010 mm Hg)
  Log Koa (Koawin est  ): 20.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.3 
       Octanol/air (Koa) model:  6.68E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.8340 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.073E+005
      Log Koc:  5.317 

 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 = 1.996 (BCF = 99.15)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.4E+015  hours   (1.833E+014 days)
    Half-Life from Model Lake :   4.8E+016  hours   (2E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       1.16e-009       1.74         1000       
   Water     4.81            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.523           3.89e+004    0          
     Persistence Time: 7.58e+003 hr

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