ChemSpider 2D Image | [4-(5,6-Dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]acetonitrile | C20H22N6

[4-(5,6-Dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]acetonitrile

  • Molecular FormulaC20H22N6
  • Average mass346.429 Da
  • Monoisotopic mass346.190582 Da
  • ChemSpider ID4154226

More details:

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

[4-(5,6-Dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]acetonitril [German] [ACD/IUPAC Name]
[4-(5,6-Dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]acetonitrile [ACD/IUPAC Name]
[4-(5,6-Diméthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-yl)-1-pipérazinyl]acétonitrile [French] [ACD/IUPAC Name]
1-Piperazineacetonitrile, 4-(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)- [ACD/Index Name]
[4-(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetonitrile
2-(4-(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl)acetonitrile
2-(4-{5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)acetonitrile
2-[4-(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetonitrile
900290-71-3 [RN]
MFCD01419581

    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: 1.674
    Molar Refractivity: 104.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.39
    ACD/KOC (pH 5.5): 369.52
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.06
    ACD/KOC (pH 7.4): 378.54
    Polar Surface Area: 60 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 277.3±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-011  (Modified Grain method)
    Subcooled liquid VP: 6.29E-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):  125.3
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.673E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -16.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7165
   Biowin2 (Non-Linear Model)     :   0.7757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7139  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5745  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1560
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8656
 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):  8.39E-007 Pa (6.29E-009 mm Hg)
  Log Koa (Koawin est  ): 19.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58 
       Octanol/air (Koa) model:  2.76E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.0458 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.246E+004
      Log Koc:  4.095 

 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 = 1.517 (BCF = 32.87)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.605E+014  hours   (2.752E+013 days)
    Half-Life from Model Lake : 7.205E+015  hours   (3.002E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       7.73e-010       1.03         1000       
   Water     7.73            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  0.161           3.89e+004    0          
     Persistence Time: 6.11e+003 hr

    Click to predict properties on the Chemicalize site


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