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ChemSpider 2D Image | 5-Methyl-7-(4-methyl-1-piperazinyl)-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine | C19H20F3N5

5-Methyl-7-(4-methyl-1-piperazinyl)-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC19H20F3N5
  • Average mass375.391 Da
  • Monoisotopic mass375.167084 Da
  • ChemSpider ID4093607

More details:






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

5-Methyl-7-(4-methyl-1-piperazinyl)-3-phenyl-2-(trifluormethyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
5-Methyl-7-(4-methyl-1-piperazinyl)-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5-Méthyl-7-(4-méthyl-1-pipérazinyl)-3-phényl-2-(trifluorométhyl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 5-methyl-7-(4-methyl-1-piperazinyl)-3-phenyl-2-(trifluoromethyl)- [ACD/Index Name]
5-methyl-7-(4-methylpiperazin-1-yl)-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
902011-85-2 [RN]
AC1NKCWO
AGN-PC-0LJ9RC
AKOS002300250
F3348-0601
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 97.7±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): 1.19
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 21.14
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 48.66
ACD/KOC (pH 7.4): 507.24
Polar Surface Area: 37 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 278.4±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-009  (Modified Grain method)
    Subcooled liquid VP: 2.96E-007 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):  26.62
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  586.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.371E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -11.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1794
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2942  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3921  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3521
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5994
 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):  3.95E-005 Pa (2.96E-007 mm Hg)
  Log Koa (Koawin est  ): 15.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.076 
       Octanol/air (Koa) model:  1.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.733 
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.3764 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.959E+004
      Log Koc:  4.901 

 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 = 2.204 (BCF = 159.8)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.624E+010  hours   (1.51E+009 days)
    Half-Life from Model Lake : 3.954E+011  hours   (1.647E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       2.62e-007       1.38         1000       
   Water     4.32            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.996           3.89e+004    0          
     Persistence Time: 7.91e+003 hr




                    

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