ChemSpider 2D Image | 6-Undecyl-6H-indolo[2,3-b]quinoxaline | C25H31N3

6-Undecyl-6H-indolo[2,3-b]quinoxaline

  • Molecular FormulaC25H31N3
  • Average mass373.534 Da
  • Monoisotopic mass373.251801 Da
  • ChemSpider ID2972407

More details:

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

6H-Indolo[2,3-b]quinoxaline, 6-undecyl- [ACD/Index Name]
6-Undecyl-6H-indolo[2,3-b]chinoxalin [German] [ACD/IUPAC Name]
6-Undecyl-6H-indolo[2,3-b]quinoxaline [ACD/IUPAC Name]
6-Undécyl-6H-indolo[2,3-b]quinoxaline [French] [ACD/IUPAC Name]
5-undecylindolo[2,3-b]quinoxaline

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

Density: 1.1±0.1 g/cm3
Boiling Point: 549.5±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.1±28.2 °C
Index of Refraction: 1.607
Molar Refractivity: 117.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.69
ACD/LogD (pH 5.5): 9.03
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1938279.75
ACD/LogD (pH 7.4): 9.03
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1941319.00
Polar Surface Area: 31 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 340.1±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) =  8.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  1.213e-005
       log Kow used: 8.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0006727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.187E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.73  (KowWin est)
  Log Kaw used:  -6.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4729
   Biowin2 (Non-Linear Model)     :   0.0645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0763
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1396
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 15.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  478 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.7276 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.374E+006
      Log Koc:  6.138 

 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 = 0.941 (BCF = 8.724)
       log Kow used: 8.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.676E+005  hours   (6985 days)
    Half-Life from Model Lake : 1.829E+006  hours   (7.621E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0231          1.68         1000       
   Water     1.88            900          1000       
   Soil      29.1            1.8e+003     1000       
   Sediment  69              8.1e+003     0          
     Persistence Time: 3.17e+003 hr

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