ChemSpider 2D Image | 3-(4-Chlorophenyl)-N-(4-ethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine | C22H21ClN4O

3-(4-Chlorophenyl)-N-(4-ethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC22H21ClN4O
  • Average mass392.881 Da
  • Monoisotopic mass392.140381 Da
  • ChemSpider ID1516121

More details:

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

3-(4-Chlorophenyl)-N-(4-ethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
3-(4-Chlorophényl)-N-(4-éthoxyphényl)-2,5-diméthylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-N-(4-ethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2,5-dimethyl- [ACD/Index Name]
[3-(4-Chloro-phenyl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-(4-ethoxy-phenyl)-amine
850731-90-7 [RN]

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

ZINC02398973 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.643
    Molar Refractivity: 112.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1686.29
    ACD/KOC (pH 5.5): 6931.33
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1835.70
    ACD/KOC (pH 7.4): 7545.50
    Polar Surface Area: 51 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 310.6±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-011  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  0.02061
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.522E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -12.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3856
   Biowin2 (Non-Linear Model)     :   0.0435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7816  (months      )
   Biowin4 (Primary Survey Model) :   2.9472  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2063
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3220
 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):  5.25E-007 Pa (3.94E-009 mm Hg)
  Log Koa (Koawin est  ): 18.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71 
       Octanol/air (Koa) model:  7.93E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 334.2054 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.043 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    :  2.992E+004
      Log Koc:  4.476 

 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 = 4.003 (BCF = 1.007e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+011  hours   (4.954E+009 days)
    Half-Life from Model Lake : 1.297E+012  hours   (5.405E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       8.39e-006       0.768        1000       
   Water     2.15            1.44e+003    1000       
   Soil      48.7            2.88e+003    1000       
   Sediment  49.1            1.3e+004     0          
     Persistence Time: 5.4e+003 hr

    Click to predict properties on the Chemicalize site


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