ChemSpider 2D Image | (2,6-Dimethyl-4-morpholinyl)[7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone | C19H19FN4O2

(2,6-Dimethyl-4-morpholinyl)[7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

  • Molecular FormulaC19H19FN4O2
  • Average mass354.378 Da
  • Monoisotopic mass354.149200 Da
  • ChemSpider ID4420005

More details:

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

(2,6-Dimethyl-4-morpholinyl)[7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone [ACD/IUPAC Name]
(2,6-Diméthyl-4-morpholinyl)[7-(4-fluorophényl)pyrazolo[1,5-a]pyrimidin-2-yl]méthanone [French] [ACD/IUPAC Name]
(2,6-Dimethyl-4-morpholinyl)[7-(4-fluorphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanon [German] [ACD/IUPAC Name]
Methanone, (2,6-dimethyl-4-morpholinyl)[7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]- [ACD/Index Name]
(2,6-dimethylmorpholin-4-yl)[7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
(2,6-Dimethyl-morpholin-4-yl)-[7-(4-fluoro-phenyl)-pyrazolo[1,5-a]pyrimidin-2-yl]-methanone
2,6-dimethylmorpholin-4-yl 7-(4-fluorophenyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl) ketone
7167-06-8 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 95.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.01
ACD/KOC (pH 5.5): 487.99
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.01
ACD/KOC (pH 7.4): 487.99
Polar Surface Area: 60 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 260.3±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-010  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  40.65
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2665.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.200E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -15.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3684
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9462  (months      )
   Biowin4 (Primary Survey Model) :   3.5456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0740
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9773
 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):  3.68E-006 Pa (2.76E-008 mm Hg)
  Log Koa (Koawin est  ): 17.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.815 
       Octanol/air (Koa) model:  1.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.6424 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  428
      Log Koc:  2.631 

 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 = 1.244 (BCF = 17.56)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.595E+013  hours   (2.331E+012 days)
    Half-Life from Model Lake : 6.103E+014  hours   (2.543E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       5.17e-009       3.39         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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