ChemSpider 2D Image | 5-tert-Butyl-N-isobutyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine | C20H26N4

5-tert-Butyl-N-isobutyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC20H26N4
  • Average mass322.447 Da
  • Monoisotopic mass322.215759 Da
  • ChemSpider ID1448749

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

5-tert-Butyl-N-isobutyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
N-Isobutyl-5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-Isobutyl-5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-Isobutyl-5-(2-méthyl-2-propanyl)-3-phénylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 5-(1,1-dimethylethyl)-N-(2-methylpropyl)-3-phenyl- [ACD/Index Name]
(5-tert-Butyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-isobutyl-amine
5-(tert-butyl)-N-isobutyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
5-tert-butyl-N-(2-methylpropyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
896858-44-9 [RN]
AC1LYE68
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02241729 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.592
    Molar Refractivity: 99.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1291.38
    ACD/KOC (pH 5.5): 5658.20
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1465.35
    ACD/KOC (pH 7.4): 6420.48
    Polar Surface Area: 42 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 38.1±7.0 dyne/cm
    Molar Volume: 294.9±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 6.14E-007 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):  0.2056
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.538E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -9.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3044
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1615  (months      )
   Biowin4 (Primary Survey Model) :   3.1256  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2789
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7635
 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):  8.19E-005 Pa (6.14E-007 mm Hg)
  Log Koa (Koawin est  ): 15.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0366 
       Octanol/air (Koa) model:  500 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.57 
       Mackay model           :  0.746 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.2940 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.065E+004
      Log Koc:  4.609 

 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 = 3.487 (BCF = 3070)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.176E+008  hours   (1.323E+007 days)
    Half-Life from Model Lake : 3.465E+009  hours   (1.444E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       3.03e-005       1.18         1000       
   Water     4.3             1.44e+003    1000       
   Soil      62.9            2.88e+003    1000       
   Sediment  32.8            1.3e+004     0          
     Persistence Time: 4.18e+003 hr

    Click to predict properties on the Chemicalize site


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