ChemSpider 2D Image | 2-Ethyl-N-(4-methoxyphenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine | C22H22N4O

2-Ethyl-N-(4-methoxyphenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC22H22N4O
  • Average mass358.436 Da
  • Monoisotopic mass358.179352 Da
  • ChemSpider ID6965127

More details:

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

2-Ethyl-N-(4-methoxyphenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
2-Ethyl-N-(4-methoxyphenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
2-Éthyl-N-(4-méthoxyphényl)-5-méthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 2-ethyl-N-(4-methoxyphenyl)-5-methyl-3-phenyl- [ACD/Index Name]
(2-ethyl-5-methyl-3-phenyl(8-hydropyrazolo[1,5-a]pyrimidin-7-yl))(4-methoxyphenyl)amine
(2-Ethyl-5-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-(4-methoxy-phenyl)-amine
890620-04-9 [RN]

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

ZINC07572477 [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: 1.633
    Molar Refractivity: 107.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 637.01
    ACD/KOC (pH 5.5): 3257.63
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 848.47
    ACD/KOC (pH 7.4): 4339.04
    Polar Surface Area: 51 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 301.4±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-008 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):  0.1189
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.931E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -12.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7125
   Biowin2 (Non-Linear Model)     :   0.7709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0863  (months      )
   Biowin4 (Primary Survey Model) :   3.1672  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2479
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6525
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 17.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  1.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.2252 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.180 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.935E+004
      Log Koc:  4.287 

 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 = 3.507 (BCF = 3211)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.398E+010  hours   (3.499E+009 days)
    Half-Life from Model Lake : 9.161E+011  hours   (3.817E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       4.68e-006       0.773        1000       
   Water     4.22            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  33.4            1.3e+004     0          
     Persistence Time: 4.22e+003 hr

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