ChemSpider 2D Image | N-{4-[(6-Ethyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamide | C24H25N5O

N-{4-[(6-Ethyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamide

  • Molecular FormulaC24H25N5O
  • Average mass399.488 Da
  • Monoisotopic mass399.205902 Da
  • ChemSpider ID1486424

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

Acetamide, N-[4-[(6-ethyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]- [ACD/Index Name]
N-{4-[(6-Ethyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(6-Ethyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(6-Éthyl-2,5-diméthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phényl}acétamide [French] [ACD/IUPAC Name]
899384-34-0 [RN]
AC1LZ3QJ
AGN-PC-0KAHK3
CHEMBL1334906
MLS000762847
MolPort-002-643-422
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02326036 [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: 1.647
    Molar Refractivity: 119.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 259.63
    ACD/KOC (pH 5.5): 1839.92
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 270.24
    ACD/KOC (pH 7.4): 1915.07
    Polar Surface Area: 71 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 328.1±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) =  4.79
    
     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):  0.2522
           log Kow used: 4.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.135 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.81E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.462E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.79  (KowWin est)
      Log Kaw used:  -16.940  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.730
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8259
       Biowin2 (Non-Linear Model)     :   0.8390
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9246  (months      )
       Biowin4 (Primary Survey Model) :   3.1677  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4054
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6748
     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  ): 21.730
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.14E+003 
           Octanol/air (Koa) model:  1.32E+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 = 281.5281 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.355 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    :  6.324E+004
          Log Koc:  4.801 
    
     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 = 2.985 (BCF = 967.1)
           log Kow used: 4.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.81E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.165E+015  hours   (1.735E+014 days)
        Half-Life from Model Lake : 4.543E+016  hours   (1.893E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:              69.95  percent
        Total biodegradation:        0.62  percent
        Total sludge adsorption:    69.33  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       9.86e-008       0.912        1000       
       Water     6.9             1.44e+003    1000       
       Soil      79.9            2.88e+003    1000       
       Sediment  13.2            1.3e+004     0          
         Persistence Time: 3.29e+003 hr
    
    
    
    
                        

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