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ChemSpider 2D Image | ELLIPTICINE | C17H14N2

ELLIPTICINE

  • Molecular FormulaC17H14N2
  • Average mass246.307 Da
  • Monoisotopic mass246.115692 Da
  • ChemSpider ID3100

More details:

Featured data source
The Merck Index Online

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

208-264-0 [EINECS]
5,11-Dimethyl-6H-pyrido[4,3-b]carbazol [German] [ACD/IUPAC Name]
5,11-Dimethyl-6H-pyrido[4,3-b]carbazole [ACD/IUPAC Name]
5,11-Diméthyl-6H-pyrido[4,3-b]carbazole [French] [ACD/IUPAC Name]
519-23-3 [RN]
6H-Pyrido[4,3-b]carbazole, 5,11-dimethyl- [ACD/Index Name]
ELLIPTICINE
tcmdc-125546
[519-23-3] [RN]
1621416-47-4 [RN]
More...

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

117VLW7484 [DBID]
221300 [DBID]
E3380_SIGMA [DBID]
UN1544 [DBID]
UNII:117VLW7484 [DBID]
UNII-117VLW7484 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Topoisomerase inhibitor TargetMol T1166

    • Chemical Class:

      A organic heterotetracyclic compound that is pyrido[4,3-<ital>b</ital>]carbazole carrying two methyl substituents at positions 5 and 11. ChEBI CHEBI:4776
      A organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two methyl substituents at positions 5 and 11. ChEBI CHEBI:4776
      Cell Cycle EU-OpenScreen [E 3380]

    • Bio Activity:

      Antitumor and intercalating agent; inhibits DNA topoisomerase II Tocris Bioscience 3357
      DNA Damage/DNA Repair TargetMol T1166
      DNA Topoisomerase Tocris Bioscience 3357
      Enzymes Tocris Bioscience 3357
      Isomerases Tocris Bioscience 3357
      Naturally occurring plant alkaloid with antitumor activity. DNA intercalating agent; blocks DNA topoisomerase II activity. Prevents p53 phosphorylation in lung cancer cells. Tocris Bioscience 3357
      Topoisomerase II TargetMol T1166
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 495.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 227.1±18.6 °C
Index of Refraction: 1.777
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 63.22
ACD/KOC (pH 5.5): 254.44
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1392.40
ACD/KOC (pH 7.4): 5603.82
Polar Surface Area: 29 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 195.9±3.0 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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-008  (Modified Grain method)
    Subcooled liquid VP: 3.06E-006 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):  0.2576
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -8.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5059
   Biowin2 (Non-Linear Model)     :   0.2241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2469  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0379
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8533
 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):  0.000408 Pa (3.06E-006 mm Hg)
  Log Koa (Koawin est  ): 13.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00735 
       Octanol/air (Koa) model:  3.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.21 
       Mackay model           :  0.37 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.9704 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.252 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.29 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.969E+004
      Log Koc:  4.776 

 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 = 2.792 (BCF = 619.9)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.612E+007  hours   (6.717E+005 days)
    Half-Life from Model Lake : 1.759E+008  hours   (7.328E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.000515        0.842        1000       
   Water     9.98            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  8.2             8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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