ChemSpider 2D Image | FGIN-143 | C28H36Cl2N2O

FGIN-143

  • Molecular FormulaC28H36Cl2N2O
  • Average mass487.504 Da
  • Monoisotopic mass486.220459 Da
  • ChemSpider ID3214029

More details:

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

145040-29-5 [RN]
1H-Indole-3-acetamide, 5-chloro-2-(4-chlorophenyl)-N,N-dihexyl- [ACD/Index Name]
2-[5-Chlor-2-(4-chlorphenyl)-1H-indol-3-yl]-N,N-dihexylacetamid [German] [ACD/IUPAC Name]
2-[5-Chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide [ACD/IUPAC Name]
2-[5-Chloro-2-(4-chlorophényl)-1H-indol-3-yl]-N,N-dihexylacétamide [French] [ACD/IUPAC Name]
5-Chloro-2-(4-chlorophenyl)-N,N-dihexyl-1H-indole-3-acetamide
FGIN-1-43
[145040-29-5] [RN]
N,N-Dihexyl-2-(4-chlorophenyl)-5-chloroindole-3-acetamide
1H-Indole-3-acetamide,5-chloro-2-(4-chlorophenyl)-N,N-dihexyl-
More...

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

FGIN-143 [DBID] [Wiki]
NCGC00024712-01 [DBID]
Tocris-0659 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      GABAA and A-rho Receptors Tocris Bioscience 659
      Ion Channels Tocris Bioscience 659
      Ligand-gated Ion Channels Tocris Bioscience 659
      Most active of the 2-aryl-3-indoleacetamides; a new class of potent and specific ligands as probes for the mitochondial DBI receptor (peripheral benzodiazepine receptor). Tocris Bioscience 0659, 659
      Other Pharmacology Tocris Bioscience 659
      Potent, specific ligand for mitochondrial DBI receptor Tocris Bioscience 0659, 659
      Translocator Protein Tocris Bioscience 659

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

Density: 1.1±0.1 g/cm3
Boiling Point: 648.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 346.0±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 141.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 10.09
ACD/LogD (pH 5.5): 9.44
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3250449.00
ACD/LogD (pH 7.4): 9.44
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3250452.50
Polar Surface Area: 36 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 426.3±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) =  9.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-014  (Modified Grain method)
    Subcooled liquid VP: 1.83E-011 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):  1.088e-005
       log Kow used: 9.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3831e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.187E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.25  (KowWin est)
  Log Kaw used:  -10.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6323
   Biowin2 (Non-Linear Model)     :   0.2711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1762  (months      )
   Biowin4 (Primary Survey Model) :   3.4887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1024
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8608
 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):  2.44E-009 Pa (1.83E-011 mm Hg)
  Log Koa (Koawin est  ): 19.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+003 
       Octanol/air (Koa) model:  2.08E+007 
   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 = 146.2239 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 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    :  1.22E+008
      Log Koc:  8.086 

 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: 9.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.52E+009  hours   (1.05E+008 days)
    Half-Life from Model Lake : 2.749E+010  hours   (1.145E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0139          1.76         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.94e+003 hr

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