ChemSpider 2D Image | {4-[3-(2-Methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-1-piperazinyl}acetonitrile | C20H22N6O

{4-[3-(2-Methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-1-piperazinyl}acetonitrile

  • Molecular FormulaC20H22N6O
  • Average mass362.428 Da
  • Monoisotopic mass362.185516 Da
  • ChemSpider ID4152272

More details:






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

{4-[3-(2-Methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-1-piperazinyl}acetonitril [German] [ACD/IUPAC Name]
{4-[3-(2-Methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-1-piperazinyl}acetonitrile [ACD/IUPAC Name]
{4-[3-(2-Méthoxyphényl)-5-méthylpyrazolo[1,5-a]pyrimidin-7-yl]-1-pipérazinyl}acétonitrile [French] [ACD/IUPAC Name]
1-Piperazineacetonitrile, 4-[3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]- [ACD/Index Name]
{4-[3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}acetonitrile
2-(4-(3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl)acetonitrile
2-[4-[3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]acetonitrile
2-{4-[3-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}acetonitrile
902325-14-8 [RN]
AC1NM3NJ
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.666
    Molar Refractivity: 105.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.71
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 8.88
    ACD/KOC (pH 5.5): 165.44
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 9.00
    ACD/KOC (pH 7.4): 167.72
    Polar Surface Area: 70 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 283.7±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) =  2.41
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  537.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  230.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.94E-011  (Modified Grain method)
        Subcooled liquid VP: 3.09E-009 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):  250.8
           log Kow used: 2.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  55745 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.83E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.689E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.41  (KowWin est)
      Log Kaw used:  -17.442  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.852
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6581
       Biowin2 (Non-Linear Model)     :   0.7080
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6733  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.6922  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0494
       Biowin6 (MITI Non-Linear Model):   0.0036
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.6136
     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):  4.12E-007 Pa (3.09E-009 mm Hg)
      Log Koa (Koawin est  ): 19.852
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.28 
           Octanol/air (Koa) model:  1.75E+007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 260.7145 E-12 cm3/molecule-sec
          Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.538 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5363
          Log Koc:  3.729 
    
     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 = 1.158 (BCF = 14.38)
           log Kow used: 2.41 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.83E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.262E+016  hours   (5.26E+014 days)
        Half-Life from Model Lake : 1.377E+017  hours   (5.738E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.86  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.76  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       1.21e-010       0.985        1000       
       Water     13.8            4.32e+003    1000       
       Soil      86.1            8.64e+003    1000       
       Sediment  0.105           3.89e+004    0          
         Persistence Time: 4.36e+003 hr
    
    
    
    
                        

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