ChemSpider 2D Image | [4-(5-tert-Butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl](2-furyl)methanone | C26H29N5O2

[4-(5-tert-Butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl](2-furyl)methanone

  • Molecular FormulaC26H29N5O2
  • Average mass443.541 Da
  • Monoisotopic mass443.232117 Da
  • ChemSpider ID579282

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

[4-(5-tert-Butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl](2-furyl)methanone
2-Furyl{4-[2-methyl-5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
2-Furyl{4-[2-methyl-5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1-piperazinyl}methanone [ACD/IUPAC Name]
2-Furyl{4-[2-méthyl-5-(2-méthyl-2-propanyl)-3-phénylpyrazolo[1,5-a]pyrimidin-7-yl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[5-(1,1-dimethylethyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1-piperazinyl]-2-furanyl- [ACD/Index Name]
(4-(5-(tert-butyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl)(furan-2-yl)methanone
[4-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl](furan-2-yl)methanone
[4-(5-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone
[4-(5-tert-Butyl-2-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-piperazin-1-yl]-furan-2-yl-methanone
[4-(5-tert-butyl-2-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)piperazino]-(2-furyl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000042271 [DBID]
SMR000046975 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.650
    Molar Refractivity: 129.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 206.92
    ACD/KOC (pH 5.5): 1566.13
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 214.38
    ACD/KOC (pH 7.4): 1622.60
    Polar Surface Area: 67 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 355.6±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-013  (Modified Grain method)
    Subcooled liquid VP: 9.75E-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):  0.2217
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.836 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.503E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -15.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5401
   Biowin2 (Non-Linear Model)     :   0.1026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6450  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3025
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8721
 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):  1.3E-008 Pa (9.75E-011 mm Hg)
  Log Koa (Koawin est  ): 20.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  231 
       Octanol/air (Koa) model:  7.5E+007 
   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 = 286.7330 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.858 Min
   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    :  2.578E+005
      Log Koc:  5.411 

 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 = 2.788 (BCF = 613.1)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.55E+014  hours   (1.896E+013 days)
    Half-Life from Model Lake : 4.964E+015  hours   (2.068E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       6.85e-008       0.895        1000       
   Water     3.54            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  5.8             3.89e+004    0          
     Persistence Time: 8.62e+003 hr

    Click to predict properties on the Chemicalize site


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