ChemSpider 2D Image | 7-(4-Fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine | C13H10FN3

7-(4-Fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC13H10FN3
  • Average mass227.237 Da
  • Monoisotopic mass227.085876 Da
  • ChemSpider ID3757574

More details:

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

7-(4-Fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(4-Fluorophényl)-2-méthylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
7-(4-Fluorphenyl)-2-methylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 7-(4-fluorophenyl)-2-methyl- [ACD/Index Name]
478258-87-6 [RN]
7-(4-Fluoro-phenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine
MFCD02571033 [MDL number]

    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: 1.643
    Molar Refractivity: 64.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 83.32
    ACD/KOC (pH 5.5): 825.08
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.33
    ACD/KOC (pH 7.4): 825.10
    Polar Surface Area: 30 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 43.3±7.0 dyne/cm
    Molar Volume: 178.6±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-006  (Modified Grain method)
    Subcooled liquid VP: 8.02E-005 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):  53.22
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  673.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.820E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -7.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1160
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2152  (months      )
   Biowin4 (Primary Survey Model) :   3.4648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1525
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2037
 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):  0.0107 Pa (8.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000281 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.01 
       Mackay model           :  0.022 
       Octanol/air (Koa) model:  0.485 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6895 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1184
      Log Koc:  3.073 

 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 = 1.799 (BCF = 63.01)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.709E+005  hours   (4.046E+004 days)
    Half-Life from Model Lake : 1.059E+007  hours   (4.413E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.00437         4.3          1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.458           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement