ChemSpider 2D Image | TERT-BUTYL 4,4-DIMETHYL-5H-IMIDAZO[1,5-A]QUINOXALINE-3-CARBOXYLATE | C17H21N3O2

TERT-BUTYL 4,4-DIMETHYL-5H-IMIDAZO[1,5-A]QUINOXALINE-3-CARBOXYLATE

  • Molecular FormulaC17H21N3O2
  • Average mass299.367 Da
  • Monoisotopic mass299.163391 Da
  • ChemSpider ID171075

More details:

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

152273-12-6 [RN]
2-Methyl-2-propanyl 4,4-dimethyl-4,5-dihydroimidazo[1,5-a]quinoxaline-3-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4,4-dimethyl-4,5-dihydroimidazo[1,5-a]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
4,4-Diméthyl-4,5-dihydroimidazo[1,5-a]quinoxaline-3-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Imidazo(1,5-a)quinoxaline-3-carboxylic acid, 4,5-dihydro-4,4-dimethyl-, 1,1-dimethylethyl ester
Imidazo[1,5-a]quinoxaline-3-carboxylic acid, 4,5-dihydro-4,4-dimethyl-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl 4,4-dimethyl-4,5-dihydroimidazo[1,5-a]quinoxaline-3-carboxylate
TERT-BUTYL 4,4-DIMETHYL-4H,5H-IMIDAZO[1,5-A]QUINOXALINE-3-CARBOXYLATE
TERT-BUTYL 4,4-DIMETHYL-5H-IMIDAZO[1,5-A]QUINOXALINE-3-CARBOXYLATE
[152273-12-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U-93631 [DBID]
U 93631 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      GABAA and A-rho Receptors Tocris Bioscience 2745
      GABAA receptor antagonist Tocris Bioscience 2745
      GABAA receptor antagonist that binds the picrotoxin site and stabilizes the inactive form of the channel via allosteric interaction. Accelerates the decay of GABA-induced Cl- currents with little effe ct on peak amplitude. Also inhibits 5-HT3A receptors via a similar mechanism. Tocris Bioscience 2745
      GABAA receptor antagonist that binds the picrotoxin site and stabilizes the inactive form of the channel via allosteric interaction. Accelerates the decay of GABA-induced Cl- currents with little effect on peak amplitude. Also inhibits 5-HT3A receptors via a similar mechanism. Tocris Bioscience 2745
      Ion Channels Tocris Bioscience 2745
      Ligand-gated Ion Channels Tocris Bioscience 2745

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

Density: 1.2±0.1 g/cm3
Boiling Point: 470.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.1±28.7 °C
Index of Refraction: 1.598
Molar Refractivity: 85.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.94
ACD/KOC (pH 5.5): 1051.32
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 117.06
ACD/KOC (pH 7.4): 1052.35
Polar Surface Area: 56 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 251.1±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-008  (Modified Grain method)
    Subcooled liquid VP: 5.82E-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):  4.613
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.820E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1776
   Biowin2 (Non-Linear Model)     :   0.0747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1186  (months      )
   Biowin4 (Primary Survey Model) :   3.2295  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1859
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8134
 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):  7.76E-005 Pa (5.82E-007 mm Hg)
  Log Koa (Koawin est  ): 14.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0387 
       Octanol/air (Koa) model:  30.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.583 
       Mackay model           :  0.756 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.6809 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.669 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  734.8
      Log Koc:  2.866 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.440E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.525  years  
  Kb Half-Life at pH 7:      15.247  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.391 (BCF = 24.59)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.835E+009  hours   (4.098E+008 days)
    Half-Life from Model Lake : 1.073E+011  hours   (4.471E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.62e-006       3.63         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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