ChemSpider 2D Image | N-{4-[3-(4-Fluorophenyl)-2-methyl-6-oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]phenyl}acetamide | C24H18FN5O2

N-{4-[3-(4-Fluorophenyl)-2-methyl-6-oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]phenyl}acetamide

  • Molecular FormulaC24H18FN5O2
  • Average mass427.430 Da
  • Monoisotopic mass427.144440 Da
  • ChemSpider ID21290334

More details:

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

Acetamide, N-[4-[3-(4-fluorophenyl)-2-methyl-6-oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]phenyl]- [ACD/Index Name]
N-{4-[3-(4-Fluorophenyl)-2-methyl-6-oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[3-(4-Fluorophényl)-2-méthyl-6-oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]phényl}acétamide [French] [ACD/IUPAC Name]
N-{4-[3-(4-Fluorphenyl)-2-methyl-6-oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]phenyl}acetamid [German] [ACD/IUPAC Name]
1030653-44-1 [RN]
N-(4-(3-(4-fluorophenyl)-2-methyl-6-oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl)phenyl)acetamide
N-{4-[3-(4-Fluoro-phenyl)-2-methyl-6-oxo-6H-1,4,7,9b-tetraaza-cyclopenta[a]naphthalen-7-yl]-phenyl}-acetamide

    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: 1.699
    Molar Refractivity: 118.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.56
    ACD/KOC (pH 5.5): 527.17
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.56
    ACD/KOC (pH 7.4): 527.18
    Polar Surface Area: 80 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 307.5±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-016  (Modified Grain method)
    Subcooled liquid VP: 6.89E-013 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):  4.594
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.251E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -15.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2090
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6644  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1606
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7569
 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):  9.19E-011 Pa (6.89E-013 mm Hg)
  Log Koa (Koawin est  ): 19.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E+004 
       Octanol/air (Koa) model:  2.83E+006 
   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 =  76.0075 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.689 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  9535
      Log Koc:  3.979 

 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 = 1.692 (BCF = 49.2)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.434E+014  hours   (1.847E+013 days)
    Half-Life from Model Lake : 4.837E+015  hours   (2.015E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       1.55e-005       2.68         1000       
   Water     6.2             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.232           3.89e+004    0          
     Persistence Time: 6.8e+003 hr

    Click to predict properties on the Chemicalize site


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