ChemSpider 2D Image | 5-Isopropyl-2-methyl-7-(4-methyl-1-piperazinyl)-3-phenylpyrazolo[1,5-a]pyrimidine | C21H27N5

5-Isopropyl-2-methyl-7-(4-methyl-1-piperazinyl)-3-phenylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC21H27N5
  • Average mass349.473 Da
  • Monoisotopic mass349.226654 Da
  • ChemSpider ID1485725

More details:






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

5-Isopropyl-2-methyl-7-(4-methyl-1-piperazinyl)-3-phenylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
5-Isopropyl-2-methyl-7-(4-methyl-1-piperazinyl)-3-phenylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5-Isopropyl-2-méthyl-7-(4-méthyl-1-pipérazinyl)-3-phénylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
5-Isopropyl-2-methyl-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine
Pyrazolo[1,5-a]pyrimidine, 2-methyl-5-(1-methylethyl)-7-(4-methyl-1-piperazinyl)-3-phenyl- [ACD/Index Name]
2-methyl-7-(4-methylpiperazin-1-yl)-3-phenyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidine
2-methyl-7-(4-methylpiperazin-1-yl)-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
5-Isopropyl-2-methyl-7-(4-methyl-piperazin-1-yl)-3-phenyl-pyrazolo[1,5-a]pyrimidine
899393-38-5 [RN]
AC1LZ1VH
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 106.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 5.27
ACD/KOC (pH 5.5): 49.38
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 82.97
ACD/KOC (pH 7.4): 777.90
Polar Surface Area: 37 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 294.8±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-010  (Modified Grain method)
    Subcooled liquid VP: 7.26E-008 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):  14.51
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.881E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -12.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4081
   Biowin2 (Non-Linear Model)     :   0.0309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7896  (months      )
   Biowin4 (Primary Survey Model) :   2.6353  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3361
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8399
 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):  9.68E-006 Pa (7.26E-008 mm Hg)
  Log Koa (Koawin est  ): 16.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  1.56E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.7988 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.386 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.508E+004
      Log Koc:  4.741 

 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 = 2.583 (BCF = 383.1)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.566E+011  hours   (6.524E+009 days)
    Half-Life from Model Lake : 1.708E+012  hours   (7.117E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       5.57e-007       0.813        1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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