ChemSpider 2D Image | Bretazenil | C19H20BrN3O3

Bretazenil

  • Molecular FormulaC19H20BrN3O3
  • Average mass418.284 Da
  • Monoisotopic mass417.068787 Da
  • ChemSpider ID97049
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(13aS)-8-Bromo-9-oxo-11,12,13,13a-tétrahydro-9H-imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazépine-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (13aS)-8-bromo-9-oxo-11,12,13,13a-tetrahydro-9H-imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(13aS)-8-brom-9-oxo-11,12,13,13a-tetrahydro-9H-imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepin-1-carboxylat [German] [ACD/IUPAC Name]
6319
84379-13-5 [RN]
9H-Imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylic acid
9H-Imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylic acid, 8-bromo-11,12,13,13a-tetrahydro-9-oxo-, 1,1-dimethylethyl ester, (13aS)- [ACD/Index Name]
bretazenil [Spanish] [INN]
brétazénil [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4765855 [DBID]
D03155 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Benzodiazepine partial agonist Tocris Bioscience 3568
      GABAA and A-rho Receptors Tocris Bioscience 3568
      Ion Channels Tocris Bioscience 3568
      Ligand-gated Ion Channels Tocris Bioscience 3568
      Partial agonist at the GABAA benzodiazepine site (EC50 = 10 nM at ?1?1?2 receptors). Displays anticonvulsive activity in vivo. Tocris Bioscience 3568
      Partial agonist at the GABAA benzodiazepine site (EC50 = 10 nM at alpha1beta1gamma2 receptors). Displays anticonvulsive activity in vivo. Tocris Bioscience 3568

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

Density: 1.6±0.1 g/cm3
Boiling Point: 594.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.2±30.1 °C
Index of Refraction: 1.685
Molar Refractivity: 101.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.72
ACD/KOC (pH 5.5): 680.96
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.72
ACD/KOC (pH 7.4): 680.97
Polar Surface Area: 64 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 267.0±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-012  (Modified Grain method)
    Subcooled liquid VP: 1.44E-009 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):  5.439
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.28 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides
       Acrylamides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.721E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -12.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7026
   Biowin2 (Non-Linear Model)     :   0.0889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1776  (months      )
   Biowin4 (Primary Survey Model) :   3.5606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1799
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4168
 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):  1.92E-007 Pa (1.44E-009 mm Hg)
  Log Koa (Koawin est  ): 15.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.6 
       Octanol/air (Koa) model:  495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5649 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.535800 E-17 cm3/molecule-sec
      Half-Life =     0.746 Days (at 7E11 mol/cm3)
      Half-Life =     17.909 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3986
      Log Koc:  3.601 

 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 = 1.677 (BCF = 47.58)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.036E+010  hours   (3.349E+009 days)
    Half-Life from Model Lake : 8.767E+011  hours   (3.653E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       7.22e-005       1.96         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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