ZSTK-474 C19H21F2N7O2 structure

C19H21F2N7O2 structure
Molecular Formula C19H21F2N7O2
Average mass 417.413 Da
Density 1.6±0.1 g/cm3
Boiling Point 640.3±65.0 °C at 760 mmHg
Flash Point 341.0±34.3 °C
Molar Refractivity 104.0±0.5 cm3
Polarizability 41.2±0.5 10-24cm3
Surface Tension 58.3±7.0 dyne/cm
Molar Volume 265.7±7.0 cm3
  • 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]
    • 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

Click to predict properties on the Chemicalize site

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