ChemSpider 2D Image | N-{4-[(2-Methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamide | C24H25N5O

N-{4-[(2-Methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamide

  • Molecular FormulaC24H25N5O
  • Average mass399.488 Da
  • Monoisotopic mass399.205902 Da
  • ChemSpider ID1433965

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

Acetamide, N-[4-[(2-methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]- [ACD/Index Name]
N-{4-[(2-Methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(2-Methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(2-Méthyl-3-phényl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phényl}acétamide [French] [ACD/IUPAC Name]
896820-81-8 [RN]
AC1LY68V
AGN-PC-0K9MDQ
AKOS002294492
MolPort-002-639-658
N-(4-((2-methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino)phenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02212463 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.646
    Molar Refractivity: 119.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 164.29
    ACD/KOC (pH 5.5): 1248.67
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 210.60
    ACD/KOC (pH 7.4): 1600.64
    Polar Surface Area: 71 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 328.9±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) =  4.98
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  621.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  269.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.06E-014  (Modified Grain method)
        Subcooled liquid VP: 1.98E-011 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):  0.1722
           log Kow used: 4.98 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.0784 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.39E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.239E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.98  (KowWin est)
      Log Kaw used:  -16.858  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.838
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7712
       Biowin2 (Non-Linear Model)     :   0.7452
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9995  (months      )
       Biowin4 (Primary Survey Model) :   3.2362  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3892
       Biowin6 (MITI Non-Linear Model):   0.0006
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3724
     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):  2.64E-009 Pa (1.98E-011 mm Hg)
      Log Koa (Koawin est  ): 21.838
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.14E+003 
           Octanol/air (Koa) model:  1.69E+009 
       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 = 282.7558 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.236 Min
       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    :  6.911E+004
          Log Koc:  4.840 
    
     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 = 3.135 (BCF = 1364)
           log Kow used: 4.98 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.39E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.452E+015  hours   (1.438E+014 days)
        Half-Life from Model Lake : 3.766E+016  hours   (1.569E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:              77.06  percent
        Total biodegradation:        0.67  percent
        Total sludge adsorption:    76.38  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       1.13e-007       0.908        1000       
       Water     6.23            1.44e+003    1000       
       Soil      75.6            2.88e+003    1000       
       Sediment  18.2            1.3e+004     0          
         Persistence Time: 3.48e+003 hr
    
    
    
    
                        

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