ZSTK-474 C19H21F2N7O2 structure

Flashcard maker : Daniel Jimmerson
Molecular FormulaC19H21F2N7O2
Average mass417.413 Da
Density1.6±0.1 g/cm3
Boiling Point640.3±65.0 °C at 760 mmHg
Flash Point341.0±34.3 °C
Molar Refractivity104.0±0.5 cm3
Polarizability41.2±0.5 10-24cm3
Surface Tension58.3±7.0 dyne/cm
Molar Volume265.7±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      DMSO 295 mg/mL; Water <1 mg/mL MedChem Express HY-50847
  • Miscellaneous
    • Appearance:

      White Powder Novochemy
    • Safety:

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

 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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