ChemSpider 2D Image | 6-Formylindolo[3,2-b]carbazole | C19H12N2O

6-Formylindolo[3,2-b]carbazole

  • Molecular FormulaC19H12N2O
  • Average mass284.311 Da
  • Monoisotopic mass284.094971 Da
  • ChemSpider ID1793

More details:

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

172922-91-7 [RN]
229020-82-0 [RN]
5,11-Dihydroindolo[3,2-b]carbazol-6-carbaldehyd [German] [ACD/IUPAC Name]
5,11-dihydroindolo[3,2-b]carbazole-12-carboxaldehyde
5,11-Dihydroindolo[3,2-b]carbazole-6-carbaldehyde [ACD/IUPAC Name]
5,11-Dihydroindolo[3,2-b]carbazole-6-carbaldéhyde [French] [ACD/IUPAC Name]
5H,11H-INDOLO[3,2-B]CARBAZOLE-6-CARBALDEHYDE
6-Formylindolo[3,2-b]carbazole
Indolo[3,2-b]carbazole-6-carboxaldehyde, 5,11-dihydro- [ACD/Index Name]
[172922-91-7] [RN]
More...

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

Bio1_000123 [DBID]
Bio1_000612 [DBID]
Bio1_001101 [DBID]
Bio2_000175 [DBID]
Bio2_000655 [DBID]
CBiol_001837 [DBID]
KBio2_000175 [DBID]
KBio2_002743 [DBID]
KBio2_005311 [DBID]
KBio3_000349 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Aryl Hydrocarbon Receptors Tocris Bioscience 5304
      FICZ(6-Formylindolo[3,2-b]carbazole) is a tryptophan-derived, high affinity Ah receptor ligand; efficient inducer of CYP1A1 gene expression in short time incubation (0.5 h) experiments. MedChem Express
      FICZ(6-Formylindolo[3,2-b]carbazole) is a tryptophan-derived, high affinity Ah receptor ligand; efficient inducer of CYP1A1 gene expression in short time incubation (0.5 h) experiments.; IC50 value:; Target: Ah receptor ligand; FICZ caused increased mRNA levels already at a concentration of 100 pM. MedChem Express HY-12451
      FICZ(6-Formylindolo[3,2-b]carbazole) is a tryptophan-derived, high affinity Ah receptor ligand; efficient inducer of CYP1A1 gene expression in short time incubation (0.5 h) experiments.;IC50 value:;Target: Ah receptor ligandFICZ caused increased mRNA levels already at a concentration of 100 pM. FICZ was also shown to increase CYP1A1 mRNA levels in fresh human peripheral blood cells at the same low concentration. FICZ and ICZ were furthermore compared with regard to their capacity to inhibit cDNA-expressed human CYP1A1 enzyme and FICZ was found to be the most potent inhibitor [1]. MedChem Express HY-12451
      High affinity aryl hydrocarbon receptor (AhR) agonist Tocris Bioscience 5304
      High affinity aryl hydrocarbon receptor (AhR) agonist (Kd = 70 p M). Proposed to be an endogenous AhR ligand. Induces transient expression of cytochrome P450-1A1 (CYP1A1) in vitro. Tocris Bioscience 5304
      Nuclear Receptors Tocris Bioscience 5304
      Others MedChem Express HY-12451

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

Density: 1.5±0.1 g/cm3
Boiling Point: 630.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 318.1±32.4 °C
Index of Refraction: 1.942
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1421.44
ACD/KOC (pH 5.5): 6285.25
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1421.44
ACD/KOC (pH 7.4): 6285.25
Polar Surface Area: 49 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 83.4±3.0 dyne/cm
Molar Volume: 194.2±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-010  (Modified Grain method)
    Subcooled liquid VP: 4.63E-008 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):  0.2466
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.965E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -11.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4293
   Biowin2 (Non-Linear Model)     :   0.9120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0363
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4559
 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):  6.17E-006 Pa (4.63E-008 mm Hg)
  Log Koa (Koawin est  ): 16.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  2.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.8780 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.65E+004
      Log Koc:  4.423 

 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 = 2.616 (BCF = 413.3)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.074E+010  hours   (8.642E+008 days)
    Half-Life from Model Lake : 2.263E+011  hours   (9.427E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       9.14e-006       1.18         1000       
   Water     10.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  5.07            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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