ChemSpider 2D Image | 3-(2-Indolo[2,3-b]quinoxalin-6-yl-ethyl)-3H-benzooxazol-2-one | C23H16N4O2

3-(2-Indolo[2,3-b]quinoxalin-6-yl-ethyl)-3H-benzooxazol-2-one

  • Molecular FormulaC23H16N4O2
  • Average mass380.399 Da
  • Monoisotopic mass380.127319 Da
  • ChemSpider ID1252814

More details:

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

2(3H)-Benzoxazolone, 3-[2-(6H-indolo[2,3-b]quinoxalin-6-yl)ethyl]- [ACD/Index Name]
3-(2-Indolo[2,3-b]quinoxalin-6-yl-ethyl)-3H-benzooxazol-2-one
3-[2-(6H-Indolo[2,3-b]chinoxalin-6-yl)ethyl]-1,3-benzoxazol-2(3H)-on [German] [ACD/IUPAC Name]
3-[2-(6H-Indolo[2,3-b]quinoxalin-6-yl)ethyl]-1,3-benzoxazol-2(3H)-one [ACD/IUPAC Name]
3-[2-(6H-Indolo[2,3-b]quinoxalin-6-yl)éthyl]-1,3-benzoxazol-2(3H)-one [French] [ACD/IUPAC Name]
3-(2-(6H-indolo[2,3-b]quinoxalin-6-yl)ethyl)benzo[d]oxazol-2(3H)-one
3-(2-{6H-indolo[2,3-b]quinoxalin-6-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
3-(2-indolo[2,3-b]quinoxalin-5-ylethyl)-3-hydrobenzoxazol-2-one
3-(2-indolo[3,2-b]quinoxalin-6-ylethyl)-1,3-benzoxazol-2-one
638136-19-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07403629 [DBID]
MLS000096803 [DBID]
SMR000074141 [DBID]
ZINC01452078 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 575.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.6±32.9 °C
Index of Refraction: 1.759
Molar Refractivity: 109.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1654.67
ACD/KOC (pH 5.5): 7005.58
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1656.10
ACD/KOC (pH 7.4): 7011.63
Polar Surface Area: 60 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 61.6±7.0 dyne/cm
Molar Volume: 266.3±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-013  (Modified Grain method)
    Subcooled liquid VP: 1.34E-010 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):  0.01211
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -12.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4407
   Biowin2 (Non-Linear Model)     :   0.0264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0570  (months      )
   Biowin4 (Primary Survey Model) :   3.2045  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3504
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3320
 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):  1.79E-008 Pa (1.34E-010 mm Hg)
  Log Koa (Koawin est  ): 17.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  168 
       Octanol/air (Koa) model:  1.65E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.8433 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.7E+004
      Log Koc:  4.230 

 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 = 3.280 (BCF = 1904)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.127E+011  hours   (8.86E+009 days)
    Half-Life from Model Lake :  2.32E+012  hours   (9.666E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.000224        1.63         1000       
   Water     5.48            1.44e+003    1000       
   Soil      70.4            2.88e+003    1000       
   Sediment  24.1            1.3e+004     0          
     Persistence Time: 3.71e+003 hr

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