ChemSpider 2D Image | N-(4-Ethoxyphenyl)-5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine | C24H26N4O

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

  • Molecular FormulaC24H26N4O
  • Average mass386.489 Da
  • Monoisotopic mass386.210663 Da
  • ChemSpider ID1436709

More details:

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

N-(4-Ethoxyphenyl)-5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-5-isopropyl-2-méthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, N-(4-ethoxyphenyl)-2-methyl-5-(1-methylethyl)-3-phenyl- [ACD/Index Name]
(4-Ethoxy-phenyl)-(5-isopropyl-2-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-amine
896829-94-0 [RN]
N-(4-ethoxyphenyl)-2-methyl-3-phenyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
N-(4-ethoxyphenyl)-2-methyl-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

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

ZINC02217807 [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: 1.619
    Molar Refractivity: 116.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1351.88
    ACD/KOC (pH 5.5): 5652.06
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1724.95
    ACD/KOC (pH 7.4): 7211.84
    Polar Surface Area: 51 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 41.5±7.0 dyne/cm
    Molar Volume: 332.6±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-011  (Modified Grain method)
    Subcooled liquid VP: 4.56E-009 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):  0.01342
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -12.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6991
   Biowin2 (Non-Linear Model)     :   0.6932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0243  (months      )
   Biowin4 (Primary Survey Model) :   3.1267  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2356
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6657
 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):  6.08E-007 Pa (4.56E-009 mm Hg)
  Log Koa (Koawin est  ): 18.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93 
       Octanol/air (Koa) model:  6.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.7423 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.734 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.633E+004
      Log Koc:  4.751 

 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 = 4.206 (BCF = 1.608e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.961E+010  hours   (2.067E+009 days)
    Half-Life from Model Lake : 5.412E+011  hours   (2.255E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       1.61e-005       0.758        1000       
   Water     1.74            1.44e+003    1000       
   Soil      46              2.88e+003    1000       
   Sediment  52.3            1.3e+004     0          
     Persistence Time: 5.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement