ChemSpider 2D Image | 2-(9-Bromo-6H-indolo[2,3-b]quinoxalin-6-yl)ethanamine | C16H13BrN4

2-(9-Bromo-6H-indolo[2,3-b]quinoxalin-6-yl)ethanamine

  • Molecular FormulaC16H13BrN4
  • Average mass341.205 Da
  • Monoisotopic mass340.032349 Da
  • ChemSpider ID4096438

More details:

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

2-(9-Brom-6H-indolo[2,3-b]chinoxalin-6-yl)ethanamin [German] [ACD/IUPAC Name]
2-(9-Bromo-6H-indolo[2,3-b]quinoxalin-6-yl)ethanamine [ACD/IUPAC Name]
2-(9-Bromo-6H-indolo[2,3-b]quinoxalin-6-yl)éthanamine [French] [ACD/IUPAC Name]
6H-Indolo[2,3-b]quinoxaline-6-ethanamine, 9-bromo- [ACD/Index Name]
2-(2-bromoindolo[2,3-b]quinoxalin-5-yl)ethylamine

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

Density: 1.7±0.1 g/cm3
Boiling Point: 554.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.3±30.1 °C
Index of Refraction: 1.772
Molar Refractivity: 85.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 37.28
ACD/KOC (pH 5.5): 222.36
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 428.67
ACD/KOC (pH 7.4): 2557.10
Polar Surface Area: 57 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 62.0±7.0 dyne/cm
Molar Volume: 205.7±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  3.621
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  399.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.310E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -12.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4233
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0788  (months      )
   Biowin4 (Primary Survey Model) :   2.9572  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0314
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6775
 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):  2.35E-005 Pa (1.76E-007 mm Hg)
  Log Koa (Koawin est  ): 15.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  1.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.822 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.2981 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.249E+004
      Log Koc:  4.097 

 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 = 2.171 (BCF = 148.2)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.515E+010  hours   (2.715E+009 days)
    Half-Life from Model Lake : 7.107E+011  hours   (2.961E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       6e-007          2.78         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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