ChemSpider 2D Image | FGIN-127 | C28H37FN2O

FGIN-127

  • Molecular FormulaC28H37FN2O
  • Average mass436.605 Da
  • Monoisotopic mass436.289001 Da
  • ChemSpider ID116994

More details:






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

142720-24-9 [RN]
1H-Indole-3-acetamide, 2-(4-fluorophenyl)-N,N-dihexyl- [ACD/Index Name]
2-[2-(4-Fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide [ACD/IUPAC Name]
2-[2-(4-Fluorophényl)-1H-indol-3-yl]-N,N-dihexylacétamide [French] [ACD/IUPAC Name]
2-[2-(4-Fluorphenyl)-1H-indol-3-yl]-N,N-dihexylacetamid [German] [ACD/IUPAC Name]
FGIN-127 [Wiki]
[142720-24-9]
N,N-Dihexyl-2-(4-fluorophenyl)indole-3-acetamide
1H-Indole-3-acetamide,2-(4-fluorophenyl)-N,N-dihexyl-
2-(2-(4-fluorophenyl)-1H-indol-3-yl)-N,N-dihexylacetamide
More...

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

D8555_SIGMA [DBID]
EU-0100453 [DBID]
Lopac-D-8555 [DBID]
NCGC00015376-01 [DBID]
NCGC00024711-01 [DBID]
Tocris-0658 [DBID]
ZINC03780965 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Binds specifically and with high affinity to the peptide DBI receptor (benzodiazepine receptor) on mitochondrial membranes, inducing production of neurosteroids, which modulate GABA receptors (EC50 = 3 nM for increase in production of pregnenolone in glial cells). Thus it reduces anxiety without causing sedation. Tocris Bioscience 0658
      Binds specifically and with high affinity to the peptide DBI receptor (benzodiazepine receptor) on mitochondrial membranes, inducing production of neurosteroids, which modulate GABA receptors (EC50 = 3 nM for increase in production of pregnenolone in glial cells). Thus it reduces anxiety without causing sedation. Tocris Bioscience 658
      GABAA and A-rho Receptors Tocris Bioscience 658
      Ion Channels Tocris Bioscience 658
      Ligand-gated Ion Channels Tocris Bioscience 658
      Other Pharmacology Tocris Bioscience 658
      Potent, specific ligand for mitochondrial DBI receptor Tocris Bioscience 0658, 658
      Translocator Protein Tocris Bioscience 658

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 608.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 321.7±31.5 °C
Index of Refraction: 1.563
Molar Refractivity: 132.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.67
ACD/LogD (pH 5.5): 8.09
ACD/BCF (pH 5.5): 822843.13
ACD/KOC (pH 5.5): 596695.88
ACD/LogD (pH 7.4): 8.09
ACD/BCF (pH 7.4): 822844.06
ACD/KOC (pH 7.4): 596696.50
Polar Surface Area: 36 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 406.6±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) =  8.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-013  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.0001945
       log Kow used: 8.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3678e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.074E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.16  (KowWin est)
  Log Kaw used:  -10.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2114
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9063  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0622
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1517
 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):  2.72E-008 Pa (2.04E-010 mm Hg)
  Log Koa (Koawin est  ): 18.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  7.96E+005 
   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 = 237.9762 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 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    :  7.532E+007
      Log Koc:  7.877 

 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 = 1.721 (BCF = 52.58)
       log Kow used: 8.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.122E+009  hours   (4.677E+007 days)
    Half-Life from Model Lake : 1.224E+010  hours   (5.102E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00987         1.08         1000       
   Water     1.79            900          1000       
   Soil      32.9            1.8e+003     1000       
   Sediment  65.3            8.1e+003     0          
     Persistence Time: 3.43e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form