ChemSpider 2D Image | 2-(2-{[5-(2-Methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]amino}ethoxy)ethanol | C20H26N4O2

2-(2-{[5-(2-Methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]amino}ethoxy)ethanol

  • Molecular FormulaC20H26N4O2
  • Average mass354.446 Da
  • Monoisotopic mass354.205566 Da
  • ChemSpider ID1445754

More details:

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

2-(2-{[5-(2-Methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]amino}ethoxy)ethanol [ACD/IUPAC Name]
2-(2-{[5-(2-Methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]amino}ethoxy)ethanol [German] [ACD/IUPAC Name]
2-(2-{[5-(2-Méthyl-2-propanyl)-3-phénylpyrazolo[1,5-a]pyrimidin-7-yl]amino}éthoxy)éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-[[5-(1,1-dimethylethyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]- [ACD/Index Name]
2-(2-((5-(tert-butyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino)ethoxy)ethanol
2-[2-(5-tert-Butyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-ylamino)-ethoxy]-ethanol
2-[2-[(5-tert-butyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol
2-{2-[(5-tert-butyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy}ethanol
896849-58-4 [RN]

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

ZINC02235918 [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: 1.597
    Molar Refractivity: 102.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 52.52
    ACD/KOC (pH 5.5): 573.27
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 59.04
    ACD/KOC (pH 7.4): 644.46
    Polar Surface Area: 72 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 43.8±7.0 dyne/cm
    Molar Volume: 300.4±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-010 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):  24.12
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -16.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1006
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2421  (months      )
   Biowin4 (Primary Survey Model) :   3.1991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0134
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4850
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 19.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  3.46E+006 
   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 = 252.4674 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 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    :  271.5
      Log Koc:  2.434 

 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 = 0.798 (BCF = 6.285)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+015  hours   (4.292E+013 days)
    Half-Life from Model Lake : 1.124E+016  hours   (4.683E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       7.03e-008       1.02         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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