ChemSpider 2D Image | 2-(2-{[3-(4-Methylphenyl)-5-(2-methyl-2-propanyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethoxy)ethanol | C21H28N4O2

2-(2-{[3-(4-Methylphenyl)-5-(2-methyl-2-propanyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethoxy)ethanol

  • Molecular FormulaC21H28N4O2
  • Average mass368.473 Da
  • Monoisotopic mass368.221222 Da
  • ChemSpider ID4151183

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

2-(2-{[3-(4-Methylphenyl)-5-(2-methyl-2-propanyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethoxy)ethanol [ACD/IUPAC Name]
2-(2-{[3-(4-Methylphenyl)-5-(2-methyl-2-propanyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethoxy)ethanol [German] [ACD/IUPAC Name]
2-(2-{[3-(4-Méthylphényl)-5-(2-méthyl-2-propanyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}éthoxy)éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-[[5-(1,1-dimethylethyl)-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]- [ACD/Index Name]
2-(2-((5-(tert-butyl)-3-(p-tolyl)pyrazolo[1,5-a]pyrimidin-7-yl)amino)ethoxy)ethanol
2-(2-{[5-tert-butyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethoxy)ethan-1-ol
2-(2-{[5-tert-butyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethoxy)ethanol
2-[2-(5-tert-Butyl-3-p-tolyl-pyrazolo[1,5-a]pyrimidin-7-ylamino)-ethoxy]-ethanol
2-[2-[[5-tert-butyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol
879575-73-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05346914 [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: 1.592
    Molar Refractivity: 106.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 100.76
    ACD/KOC (pH 5.5): 913.92
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 113.27
    ACD/KOC (pH 7.4): 1027.41
    Polar Surface Area: 72 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 315.6±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-013  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  6.758
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3422.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.518E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -16.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0205
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1143  (months      )
   Biowin4 (Primary Survey Model) :   3.1055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0219
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9796
 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):  5.99E-009 Pa (4.49E-011 mm Hg)
  Log Koa (Koawin est  ): 19.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  501 
       Octanol/air (Koa) model:  1.11E+007 
   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 = 253.3684 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   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    :  439.8
      Log Koc:  2.643 

 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 = 1.220 (BCF = 16.59)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.524E+014  hours   (3.969E+013 days)
    Half-Life from Model Lake : 1.039E+016  hours   (4.329E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.66e-007       1.01         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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