ChemSpider 2D Image | TCMDC-124918 | C19H16ClN5

TCMDC-124918

  • Molecular FormulaC19H16ClN5
  • Average mass349.817 Da
  • Monoisotopic mass349.109436 Da
  • ChemSpider ID12254822

More details:

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

3-(2-Chlorophenyl)-2,5-dimethyl-N-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
3-(2-Chlorophényl)-2,5-diméthyl-N-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
3-(2-chlorophenyl)-2,5-dimethyl-N-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
3-(2-Chlorphenyl)-2,5-dimethyl-N-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 3-(2-chlorophenyl)-2,5-dimethyl-N-4-pyridinyl- [ACD/Index Name]
TCMDC-124918
[3-(2-chlorophenyl)-2,5-dimethyl(8-hydropyrazolo[1,5-a]pyrimidin-7-yl)]-4-pyridylamine
[3-(2-Chloro-phenyl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-pyridin-4-yl-amine
3-(2-chlorophenyl)-2,5-dimethyl-N-4-pyridinylpyrazolo[1,5-a]pyrimidin-7-amine
MMV016136
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  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.654351344 GlaxoSmithKline Malaria Set

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: 1.693
Molar Refractivity: 100.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 154.92
ACD/KOC (pH 5.5): 991.55
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 380.13
ACD/KOC (pH 7.4): 2432.93
Polar Surface Area: 55 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 261.5±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-010  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  1.204
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.373E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -14.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1196
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7207  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3567
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8054
 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):  3.01E-006 Pa (2.26E-008 mm Hg)
  Log Koa (Koawin est  ): 18.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  8.24E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.0709 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.326E+004
      Log Koc:  4.367 

 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 = 2.647 (BCF = 444)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.718E+012  hours   (2.799E+011 days)
    Half-Life from Model Lake : 7.329E+013  hours   (3.054E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       1.49e-008       1.12         1000       
   Water     3.72            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.92            3.89e+004    0          
     Persistence Time: 8.42e+003 hr

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