ChemSpider 2D Image | N-(3H-Indol-3-ylidenemethyl)-6-methyl-6H-indolo[2,3-b]quinoxalin-9-amine | C24H17N5

N-(3H-Indol-3-ylidenemethyl)-6-methyl-6H-indolo[2,3-b]quinoxalin-9-amine

  • Molecular FormulaC24H17N5
  • Average mass375.425 Da
  • Monoisotopic mass375.148407 Da
  • ChemSpider ID5217811

More details:

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

6H-Indolo[2,3-b]quinoxalin-9-amine, N-(3H-indol-3-ylidenemethyl)-6-methyl- [ACD/Index Name]
N-(3H-Indol-3-ylidenemethyl)-6-methyl-6H-indolo[2,3-b]quinoxalin-9-amine [ACD/IUPAC Name]
N-(3H-Indol-3-ylidèneméthyl)-6-méthyl-6H-indolo[2,3-b]quinoxalin-9-amine [French] [ACD/IUPAC Name]
N-(3H-Indol-3-ylidenmethyl)-6-methyl-6H-indolo[2,3-b]chinoxalin-9-amin [German] [ACD/IUPAC Name]

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

ZINC01502279 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 600.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.8±31.5 °C
Index of Refraction: 1.761
Molar Refractivity: 113.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 31.17
ACD/KOC (pH 5.5): 110.58
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 58.84
ACD/KOC (pH 7.4): 208.74
Polar Surface Area: 55 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 276.4±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-012  (Modified Grain method)
    Subcooled liquid VP: 6.75E-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):  0.02304
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.475E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -12.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1298
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9798  (months      )
   Biowin4 (Primary Survey Model) :   2.9097  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5379
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6800
 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):  9E-008 Pa (6.75E-010 mm Hg)
  Log Koa (Koawin est  ): 17.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.3 
       Octanol/air (Koa) model:  1.6E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.9119 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  1.674E+006
      Log Koc:  6.224 

 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 = 3.055 (BCF = 1136)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.995E+011  hours   (1.664E+010 days)
    Half-Life from Model Lake : 4.358E+012  hours   (1.816E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       2.44e-005       0.675        1000       
   Water     6.6             1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

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