ChemSpider 2D Image | [7-(Difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl](4-ethyl-1-piperazinyl)methanone | C21H23F2N5O2

[7-(Difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl](4-ethyl-1-piperazinyl)methanone

  • Molecular FormulaC21H23F2N5O2
  • Average mass415.436 Da
  • Monoisotopic mass415.181976 Da
  • ChemSpider ID933128

More details:






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

[7-(Difluormethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl](4-ethyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
[7-(Difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl](4-ethyl-1-piperazinyl)methanone [ACD/IUPAC Name]
[7-(Difluorométhyl)-5-(4-méthoxyphényl)pyrazolo[1,5-a]pyrimidin-3-yl](4-éthyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl](4-ethyl-1-piperazinyl)- [ACD/Index Name]
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl](4-ethylpiperazin-1-yl)methanone
[7-Difluoromethyl-5-(4-methoxy-phenyl)-pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethyl-piperazin-1-yl)-methanone
7-(difluoromethyl)-3-[(4-ethyl-1-piperazinyl)carbonyl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
7-(difluoromethyl)-5-(4-methoxyphenyl)(8-hydropyrazolo[1,5-a]pyrimidin-3-yl) 4-ethylpiperazinyl ketone

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

BAS 09530795 [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: 1.629
Molar Refractivity: 108.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.22
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.86
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 5.75
ACD/KOC (pH 7.4): 110.66
Polar Surface Area: 63 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 306.0±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-011  (Modified Grain method)
    Subcooled liquid VP: 2.85E-009 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):  79.29
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1120.5 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-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -17.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6866
   Biowin2 (Non-Linear Model)     :   0.4566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9140  (months      )
   Biowin4 (Primary Survey Model) :   3.2429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0833
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7813
 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):  3.8E-007 Pa (2.85E-009 mm Hg)
  Log Koa (Koawin est  ): 18.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89 
       Octanol/air (Koa) model:  2.43E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.1935 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8817
      Log Koc:  3.945 

 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 = 0.644 (BCF = 4.407)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.585E+015  hours   (3.577E+014 days)
    Half-Life from Model Lake : 9.366E+016  hours   (3.902E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       5.41e-010       3.37         1000       
   Water     28.9            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.67e+003 hr




                    

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