ChemSpider 2D Image | ZSTK-474 | C19H21F2N7O2

ZSTK-474

  • Molecular FormulaC19H21F2N7O2
  • Average mass417.413 Da
  • Monoisotopic mass417.172485 Da
  • ChemSpider ID9822111

More details:






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

1H-Benzimidazole, 2-(difluoromethyl)-1-(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)- [ACD/Index Name]
2-(Difluormethyl)-1-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(Difluoromethyl)-1-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]-1H-benzimidazole [ACD/IUPAC Name]
2-(Difluorométhyl)-1-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(Difluoromethyl)-1-[4,6-di(morpholin-4-yl)-1,3,5-triazin-2-yl]-1H-benzimidazole
4,4'-(6-(2-(difluoromethyl)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazine-2,4-diyl)dimorpholine
475110-96-4 [RN]
K0068GK39A
TCMDC-137004
ZSTK-474
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-28655]
    • Safety:

      20/21/22 Novochemy [NC-28655]
      20/21/36/37/39 Novochemy [NC-28655]
      GHS07; GHS09 Novochemy [NC-28655]
      H332; H403 Novochemy [NC-28655]
      IRRITANT Matrix Scientific 092382
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-28655]
      R52/53 Novochemy [NC-28655]
      Warning Novochemy [NC-28655]
    • Chemical Class:

      A triamino-1,3,5-triazine that is 1,3,5-triazine in which two of the hydrogens have been replaced by morpholin-4-yl groups while the third hydrogen has been replaced by a 2-(difluoromethyl)benzimidazo l-1-yl group. It is an inhibitor of phosphatidylinositol 3-kinase. ChEBI CHEBI:90545
    • Bio Activity:

      PI3K MedChem Express HY-50847
      PI3K/Akt/mTOR MedChem Express HY-50847
      PI3K/Akt/mTOR ; MedChem Express HY-50847
      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.761091884 GlaxoSmithKline Malaria Set
      ZSTK474 inhibits class I PI3K isoforms with IC50 of 37 nM, mostly PI3K?. MedChem Express HY-50847

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 640.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 341.0±34.3 °C
Index of Refraction: 1.711
Molar Refractivity: 104.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.21
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.56
ACD/KOC (pH 5.5): 60.53
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.85
ACD/KOC (pH 7.4): 91.25
Polar Surface Area: 81 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 265.7±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-012  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  62.16
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.87 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Triazines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -14.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5469
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5039  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5925  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3639
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2151
 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):  4.36E-008 Pa (3.27E-010 mm Hg)
  Log Koa (Koawin est  ): 16.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.8 
       Octanol/air (Koa) model:  7.93E+003 
   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 = 187.0709 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 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    :  835.5
      Log Koc:  2.922 

 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 = 0.408 (BCF = 2.561)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.179E+013  hours   (9.079E+011 days)
    Half-Life from Model Lake : 2.377E+014  hours   (9.904E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       1.27e-006       1.37         1000       
   Water     27.3            4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.67e+003 hr




                    

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