ChemSpider 2D Image | N-{4-[(2-Ethyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamide | C23H23N5O

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

  • Molecular FormulaC23H23N5O
  • Average mass385.462 Da
  • Monoisotopic mass385.190247 Da
  • ChemSpider ID6965128

More details:

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

Acetamide, N-[4-[(2-ethyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]- [ACD/Index Name]
N-{4-[(2-Ethyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(2-Ethyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(2-Éthyl-5-méthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phényl}acétamide [French] [ACD/IUPAC Name]
890620-19-6 [RN]
N-(4-((2-ethyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino)phenyl)acetamide
N-[4-(2-Ethyl-5-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-ylamino)-phenyl]-acetamide
N-[4-[(2-ethyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetamide
N-{4-[(2-ethyl-5-methyl-3-phenyl-8-hydropyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamide

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

ZINC07572478 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.655
    Molar Refractivity: 114.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 105.65
    ACD/KOC (pH 5.5): 910.33
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 135.43
    ACD/KOC (pH 7.4): 1166.92
    Polar Surface Area: 71 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 47.1±7.0 dyne/cm
    Molar Volume: 312.9±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-014  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  0.5523
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.770E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -16.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7779
   Biowin2 (Non-Linear Model)     :   0.7812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0305  (months      )
   Biowin4 (Primary Survey Model) :   3.2565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3969
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3984
 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):  5.31E-009 Pa (3.98E-011 mm Hg)
  Log Koa (Koawin est  ): 21.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  565 
       Octanol/air (Koa) model:  7.28E+008 
   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 = 281.3921 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.368 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    :  3.747E+004
      Log Koc:  4.574 

 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 = 2.757 (BCF = 570.9)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.508E+015  hours   (1.878E+014 days)
    Half-Life from Model Lake : 4.918E+016  hours   (2.049E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       4.58e-008       0.912        1000       
   Water     7.7             1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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