ChemSpider 2D Image | 3-(1H-Benzimidazol-2-yl)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine | C22H22N6

3-(1H-Benzimidazol-2-yl)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine

  • Molecular FormulaC22H22N6
  • Average mass370.450 Da
  • Monoisotopic mass370.190582 Da
  • ChemSpider ID4055200

More details:

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

1H-Pyrrolo[2,3-b]quinoxalin-2-amine, 3-(1H-benzimidazol-2-yl)-1-(3-methylbutyl)- [ACD/Index Name]
3-(1H-Benzimidazol-2-yl)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]chinoxalin-2-amin [German] [ACD/IUPAC Name]
3-(1H-Benzimidazol-2-yl)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine [ACD/IUPAC Name]
3-(1H-Benzimidazol-2-yl)-1-(3-méthylbutyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine [French] [ACD/IUPAC Name]
3-(1H-benzimidazol-2-yl)-1-(3-methylbutyl)pyrrolo[3,2-b]quinoxalin-2-amine
3-benzimidazol-2-yl-1-(3-methylbutyl)pyrrolo[2,3-b]quinoxaline-2-ylamine
881045-91-6 [RN]

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

ZINC05206218 [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: 668.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±3.0 kJ/mol
    Flash Point: 358.1±34.3 °C
    Index of Refraction: 1.745
    Molar Refractivity: 108.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.54
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 965.29
    ACD/KOC (pH 5.5): 4641.08
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1057.37
    ACD/KOC (pH 7.4): 5083.80
    Polar Surface Area: 85 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 56.0±7.0 dyne/cm
    Molar Volume: 268.7±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-015  (Modified Grain method)
    Subcooled liquid VP: 1.13E-012 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):  0.2477
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.440E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -15.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3374
   Biowin2 (Non-Linear Model)     :   0.0154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2456  (months      )
   Biowin4 (Primary Survey Model) :   3.2049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4329
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4782
 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):  1.51E-010 Pa (1.13E-012 mm Hg)
  Log Koa (Koawin est  ): 19.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+004 
       Octanol/air (Koa) model:  5.25E+006 
   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 = 205.2826 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 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    :  8.556E+005
      Log Koc:  5.932 

 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 = 2.153 (BCF = 142.1)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.967E+014  hours   (8.194E+012 days)
    Half-Life from Model Lake : 2.145E+015  hours   (8.939E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       4.57e-005       1.25         1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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