ChemSpider 2D Image | 7-(Difluoromethyl)-5-(4-methylphenyl)-N-[2-(4-morpholinyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide | C21H23F2N5O2

7-(Difluoromethyl)-5-(4-methylphenyl)-N-[2-(4-morpholinyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

  • Molecular FormulaC21H23F2N5O2
  • Average mass415.436 Da
  • Monoisotopic mass415.181976 Da
  • ChemSpider ID933082

More details:






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

7-(Difluormethyl)-5-(4-methylphenyl)-N-[2-(4-morpholinyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
7-(Difluoromethyl)-5-(4-methylphenyl)-N-[2-(4-morpholinyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide [ACD/IUPAC Name]
7-(Difluorométhyl)-5-(4-méthylphényl)-N-[2-(4-morpholinyl)éthyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxamide, 7-(difluoromethyl)-5-(4-methylphenyl)-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
[7-(difluoromethyl)-5-(4-methylphenyl)(8-hydropyrazolo[1,5-a]pyrimidin-3-yl)]-N-(2-morpholin-4-ylethyl)carboxamide
7-(difluoromethyl)-5-(4-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
7-Difluoromethyl-5-p-tolyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (2-morpholin-4-yl-ethyl)-amide

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

BAS 09530660 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 108.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 2.43
ACD/KOC (pH 5.5): 33.26
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.53
ACD/KOC (pH 7.4): 322.58
Polar Surface Area: 72 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 300.8±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-013  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  56.04
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.896E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -18.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2620
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8886  (months      )
   Biowin4 (Primary Survey Model) :   3.0875  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1870
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4032
 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):  2.73E-008 Pa (2.05E-010 mm Hg)
  Log Koa (Koawin est  ): 20.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  3.59E+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 = 114.8612 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.117 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    :  2853
      Log Koc:  3.455 

 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 = 0.780 (BCF = 6.027)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.585E+016  hours   (3.577E+015 days)
    Half-Life from Model Lake : 9.366E+017  hours   (3.902E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       7.66e-010       2.23         1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr




                    

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