ChemSpider 2D Image | Ethyl (9-bromo-6H-indolo[2,3-b]quinoxalin-6-yl)acetate | C18H14BrN3O2

Ethyl (9-bromo-6H-indolo[2,3-b]quinoxalin-6-yl)acetate

  • Molecular FormulaC18H14BrN3O2
  • Average mass384.227 Da
  • Monoisotopic mass383.026947 Da
  • ChemSpider ID350021

More details:

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

(9-Bromo-6H-indolo[2,3-b]quinoxalin-6-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
6H-Indolo[2,3-b]quinoxaline-6-acetic acid, 9-bromo-, ethyl ester [ACD/Index Name]
Ethyl (9-bromo-6H-indolo[2,3-b]quinoxalin-6-yl)acetate [ACD/IUPAC Name]
Ethyl-(9-brom-6H-indolo[2,3-b]chinoxalin-6-yl)acetat [German] [ACD/IUPAC Name]
109321-96-2 [RN]
ethyl 2-(2-bromoindolo[2,3-b]quinoxalin-5-yl)acetate
ethyl 2-(9-bromo-6H-indolo[2,3-b]quinoxalin-6-yl)acetate
ethyl 2-{9-bromo-6H-indolo[2,3-b]quinoxalin-6-yl}acetate

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

AIDS153055 [DBID]
AIDS-153055 [DBID]
NCI60_035377 [DBID]
NSC698974 [DBID]
ZINC01860795 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 502.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.7±30.1 °C
Index of Refraction: 1.707
Molar Refractivity: 95.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2514.87
ACD/KOC (pH 5.5): 9455.47
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2514.92
ACD/KOC (pH 7.4): 9455.64
Polar Surface Area: 57 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 244.0±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-010  (Modified Grain method)
    Subcooled liquid VP: 5.99E-008 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):  0.02663
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -9.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4232
   Biowin2 (Non-Linear Model)     :   0.0937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0995  (months      )
   Biowin4 (Primary Survey Model) :   3.0808  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1515
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7625
 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):  7.99E-006 Pa (5.99E-008 mm Hg)
  Log Koa (Koawin est  ): 14.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  43.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2845 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4497
      Log Koc:  3.653 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.950 (BCF = 891)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.5E+008  hours   (6.251E+006 days)
    Half-Life from Model Lake : 1.637E+009  hours   (6.819E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.000673        4.73         1000       
   Water     7.08            1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.23e+003 hr

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