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

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

  • Molecular FormulaC24H25N5O
  • Average mass399.488 Da
  • Monoisotopic mass399.205902 Da
  • ChemSpider ID1436719

More details:

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

Acetamide, N-[4-[[2-methyl-5-(1-methylethyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]- [ACD/Index Name]
N-{4-[(5-Isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(5-Isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(5-Isopropyl-2-méthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phényl}acétamide [French] [ACD/IUPAC Name]
896830-11-8 [RN]
N-(4-((5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino)phenyl)acetamide
N-(4-{[2-methyl-3-phenyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}phenyl)acetamide
N-[4-(5-Isopropyl-2-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-ylamino)-phenyl]-acetamide
N-[4-[(2-methyl-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetamide
N-[4-[(5-isopropyl-2-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetamide

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

ZINC02217835 [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: 1.647
    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: 3.30
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 156.65
    ACD/KOC (pH 5.5): 1220.09
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 193.33
    ACD/KOC (pH 7.4): 1505.80
    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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-014  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  0.199
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4832 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]:  1.796E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -16.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.768
      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)    :  -0.3923
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4376
 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):  4.01E-009 Pa (3.01E-011 mm Hg)
  Log Koa (Koawin est  ): 21.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  748 
       Octanol/air (Koa) model:  1.44E+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 = 282.5654 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.254 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    :  5.913E+004
      Log Koc:  4.772 

 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 = 3.078 (BCF = 1197)
       log Kow used: 4.91 (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:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       7.4e-008        0.908        1000       
   Water     6.49            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  16.3            1.3e+004     0          
     Persistence Time: 3.4e+003 hr

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