ChemSpider 2D Image | FG-7142 | C13H11N3O

FG-7142

  • Molecular FormulaC13H11N3O
  • Average mass225.246 Da
  • Monoisotopic mass225.090210 Da
  • ChemSpider ID4222

More details:

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

78538-74-6 [RN]
9H-Pyrido[3,4-b]indole-3-carboxamide, N-methyl- [ACD/Index Name]
MFCD00055075
N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
N-Methyl-9H-β-carbolin-3-carboxamid [German] [ACD/IUPAC Name]
N-Methyl-9H-β-carboline-3-carboxamide [ACD/IUPAC Name]
N-Méthyl-9H-β-carboline-3-carboxamide [French] [ACD/IUPAC Name]
N-Methyl-β-carboline-3-carboxamide
UU9780100
β-carboline-3-carboxylic acid N-methylamide
More...

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

60PO70N1BP [DBID]
FG 7142 [DBID]
FG-7142 [DBID] [Wiki]
E006_SIGMA [DBID]
EU-0100533 [DBID]
Lopac-E-006 [DBID]
NCGC00015391-01 [DBID]
NCGC00024649-01 [DBID]
Tocris-0554 [DBID]
UNII:60PO70N1BP [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Benzodiazepine inverse agonist Tocris Bioscience 0554, 554
      GABAA and A-rho Receptors Tocris Bioscience 554
      Inverse agonist and anxiogenic agent. Increases tyrosine hydroxylation and causes upregulation of ?-adrenoceptors in mouse cerebral cortex. Tocris Bioscience 0554, 554
      Inverse agonist and anxiogenic agent. Increases tyrosine hydroxylation and causes upregulation of beta-adrenoceptors in mouse cerebral cortex. Tocris Bioscience 554
      Ion Channels Tocris Bioscience 554
      Ligand-gated Ion Channels Tocris Bioscience 554

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

Density: 1.3±0.1 g/cm3
Boiling Point: 576.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.3±24.6 °C
Index of Refraction: 1.736
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 14.77
ACD/KOC (pH 5.5): 218.64
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.15
ACD/KOC (pH 7.4): 298.24
Polar Surface Area: 58 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 169.6±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 7.27E-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):  53.45
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33970 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.373E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -13.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4621
   Biowin2 (Non-Linear Model)     :   0.2604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0272
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0207
 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):  9.69E-005 Pa (7.27E-007 mm Hg)
  Log Koa (Koawin est  ): 15.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0309 
       Octanol/air (Koa) model:  1.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.528 
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8669 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  853.6
      Log Koc:  2.931 

 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 = 0.807 (BCF = 6.405)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.029E+012  hours   (8.456E+010 days)
    Half-Life from Model Lake : 2.214E+013  hours   (9.224E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.06e-008       1.99         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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