ChemSpider 2D Image | N-[4-(Dimethylamino)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide | C21H18FN5O

N-[4-(Dimethylamino)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

  • Molecular FormulaC21H18FN5O
  • Average mass375.399 Da
  • Monoisotopic mass375.149536 Da
  • ChemSpider ID4052525

More details:

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

N-[4-(Dimethylamino)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-[4-(Diméthylamino)phényl]-7-(4-fluorophényl)pyrazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
N-[4-(Dimethylamino)phenyl]-7-(4-fluorphenyl)pyrazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxamide, N-[4-(dimethylamino)phenyl]-7-(4-fluorophenyl)- [ACD/Index Name]
7-(4-Fluoro-phenyl)-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (4-dimethylamino-phenyl)-amide
N-[4-(dimethylamino)phenyl][7-(4-fluorophenyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl)]carboxamide

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: 1.654
Molar Refractivity: 106.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 97.44
ACD/KOC (pH 5.5): 805.01
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.38
ACD/KOC (pH 7.4): 1291.86
Polar Surface Area: 63 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 290.6±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-012  (Modified Grain method)
    Subcooled liquid VP: 3.51E-010 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):  1.068
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.290E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -15.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2363
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6536  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2370  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2543
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0155
 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):  4.68E-008 Pa (3.51E-010 mm Hg)
  Log Koa (Koawin est  ): 20.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.1 
       Octanol/air (Koa) model:  3.44E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.7694 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4471
      Log Koc:  3.650 

 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 = 2.554 (BCF = 358)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.82E+014  hours   (1.591E+013 days)
    Half-Life from Model Lake : 4.167E+015  hours   (1.736E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       2.05e-008       1.18         1000       
   Water     3.83            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.99            3.89e+004    0          
     Persistence Time: 8.31e+003 hr

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