ChemSpider 2D Image | NSC 663284 | C15H16ClN3O3

NSC 663284

  • Molecular FormulaC15H16ClN3O3
  • Average mass321.759 Da
  • Monoisotopic mass321.088013 Da
  • ChemSpider ID335885

More details:

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

383907-43-5 [RN]
5,8-Quinolinedione, 6-chloro-7-[[2-(4-morpholinyl)ethyl]amino]- [ACD/Index Name]
6-Chlor-7-{[2-(4-morpholinyl)ethyl]amino}-5,8-chinolindion [German] [ACD/IUPAC Name]
6-chloro-7-((2-morpholinoethyl)amino)quinoline-5,8-dione
6-Chloro-7-(2-morpholin-4-yl-ethylamino)quinoline-5,8-dione
6-chloro-7-[2-(4-morpholinyl)ethylamino]quinoline-5,8-dione
6-Chloro-7-{[2-(4-morpholinyl)éthyl]amino}-5,8-quinoléinedione [French] [ACD/IUPAC Name]
6-Chloro-7-{[2-(4-morpholinyl)ethyl]amino}-5,8-quinolinedione [ACD/IUPAC Name]
6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione
MFCD08276924
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N7537_SIGMA [DBID]
NCI60_021732 [DBID]
NSC663284 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cdc25 Phosphatase Tocris Bioscience 1867
      Enzymes Tocris Bioscience 1867
      Phosphatases Tocris Bioscience 1867
      Potent, selective Cdc25 phosphatase inhibitor Tocris Bioscience 1867
      Potent, selective inhibitor of Cdc25 dual specificity phosphatases (Ki values are 29, 95 and 89 nM for human Cdc25A, Cdc25B2 and Cdc25C respectively); > 20- and > 450-fold selective over VHR and PTP1B phosphatases respectively. Arrests cells at both G1 and G2/M phase and blocks cdk2 and cdk1 activation. Blocks proliferation of a range of human tumor cell lines (IC50 = 0.2 - 35 ?M). Tocris Bioscience 1867
      Potent, selective inhibitor of Cdc25 dual specificity phosphatases (Ki values are 29, 95 and 89 nM for human Cdc25A, Cdc25B2 and Cdc25C respectively); > 20- and > 450-fold selective over VHR and PTP1B phosphatases respectively. Arrests cells at both G1 and G2/M phase and blocks cdk2 and cdk1 activation. Blocks proliferation of a range of human tumor cell lines (IC50 = 0.2 - 35 muM). Tocris Bioscience 1867
      Potent, selective inhibitor of Cdc25 dual specificity phosphatases (Ki values are 29, 95 and 89 nM for human Cdc25A, Cdc25B2 and Cdc25C respectively); > 20- and > 450-fold selective over VHR and PTP1B phosphatases respectively. Arrests cells at both G1 and G2/M phase and blocks cdk2 and cdk1 activation. Blocks proliferation of a range of human tumor cell lines (IC50 = 0.2 - 35 ?M). Tocris Bioscience 1867

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

Density: 1.4±0.1 g/cm3
Boiling Point: 478.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.4±28.7 °C
Index of Refraction: 1.626
Molar Refractivity: 80.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.78
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.63
ACD/KOC (pH 7.4): 46.22
Polar Surface Area: 72 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 227.7±5.0 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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-009  (Modified Grain method)
    Subcooled liquid VP: 3.63E-007 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):  7.838e+004
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.500E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -17.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0567
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8168  (months      )
   Biowin4 (Primary Survey Model) :   2.9653  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1103
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1905
 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):  4.84E-005 Pa (3.63E-007 mm Hg)
  Log Koa (Koawin est  ): 17.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.062 
       Octanol/air (Koa) model:  9.38E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.0271 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.61
      Log Koc:  1.922 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+016  hours   (5.553E+014 days)
    Half-Life from Model Lake : 1.454E+017  hours   (6.058E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.73e-012       1.13         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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