ChemSpider 2D Image | CGS-12066A | C17H17F3N4

CGS-12066A

  • Molecular FormulaC17H17F3N4
  • Average mass334.339 Da
  • Monoisotopic mass334.140533 Da
  • ChemSpider ID2588

More details:






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

109028-09-3 [RN]
4-(4-Methyl-1-piperazinyl)-7-(trifluormethyl)pyrrolo[1,2-a]chinoxalin [German] [ACD/IUPAC Name]
4-(4-Methyl-1-piperazinyl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline [ACD/IUPAC Name]
4-(4-Méthyl-1-pipérazinyl)-7-(trifluorométhyl)pyrrolo[1,2-a]quinoxaline [French] [ACD/IUPAC Name]
4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline
5TB4SXQ7HG
CGS 12066B-PARENT
CGS-12066A [Wiki]
Pyrrolo[1,2-a]quinoxaline, 4-(4-methyl-1-piperazinyl)-7-(trifluoromethyl)- [ACD/Index Name]
1-METHYL-4-[7-(TRIFLUOROMETHYL)PYRROLO[1,2-A]QUINOXALIN-4-YL]PIPERAZINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64055 [DBID]
CGS 12066 [DBID]
Lopac-C-106 [DBID]
NCGC00015180-01 [DBID]
NCGC00024701-01 [DBID]
nchembio873-comp40 [DBID]
Tocris-0638 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      5-HT Receptors Tocris Bioscience 0638
      A pyrroloquinoxaline that is pyrrolo[1,2-<ital>a</ital>]quinoxaline bearing additional 4-methylpiperazin-1-yl and trifluoromethyl substituents at positions 4 and 7 respectively. A 5-hydroxytryptamine receptor 1B (5-HT<smallsub>1B</smallsub>) full agonist, 10-fold selective over 5-HT<smallsub>1A</smallsub> and 1000-fold selective over 5-HT<smallsub>2C</smallsub> receptors. Centrally active followin g systemic administration. ChEBI CHEBI:64055
    • Bio Activity:

      5-HT1B agonist Tocris Bioscience 0638
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 419.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.4±28.7 °C
Index of Refraction: 1.624
Molar Refractivity: 85.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 4.58
ACD/KOC (pH 5.5): 35.33
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 128.49
ACD/KOC (pH 7.4): 992.18
Polar Surface Area: 24 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 242.5±7.0 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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  0.1735
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1129.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.764E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -11.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3426
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4377  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5150  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2714
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4458
 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):  0.000492 Pa (3.69E-006 mm Hg)
  Log Koa (Koawin est  ): 16.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0061 
       Octanol/air (Koa) model:  1.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.18 
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.4150 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.306E+005
      Log Koc:  5.116 

 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 = 3.398 (BCF = 2499)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.21E+010  hours   (5.04E+008 days)
    Half-Life from Model Lake :  1.32E+011  hours   (5.499E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       1.49e-007       2.11         1000       
   Water     2.31            4.32e+003    1000       
   Soil      75.4            8.64e+003    1000       
   Sediment  22.3            3.89e+004    0          
     Persistence Time: 1.04e+004 hr




                    

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