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Search term: MF = 'C_{21}H_{22}N_{4}'
ChemSpider 2D Image | 1-Hexyl-2-phenyl-1H-imidazo[4,5-b]quinoxaline | C21H22N4

1-Hexyl-2-phenyl-1H-imidazo[4,5-b]quinoxaline

  • Molecular FormulaC21H22N4
  • Average mass330.426 Da
  • Monoisotopic mass330.184448 Da
  • ChemSpider ID5782638

More details:

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

1-Hexyl-2-phenyl-1H-imidazo[4,5-b]chinoxalin [German] [ACD/IUPAC Name]
1-Hexyl-2-phenyl-1H-imidazo[4,5-b]quinoxaline [ACD/IUPAC Name]
1-Hexyl-2-phényl-1H-imidazo[4,5-b]quinoxaline [French] [ACD/IUPAC Name]
1H-Imidazo[4,5-b]quinoxaline, 1-hexyl-2-phenyl- [ACD/Index Name]
1-hexyl-2-phenylimidazo[5,4-b]quinoxaline
3-hexyl-2-phenylimidazo[4,5-b]quinoxaline
881547-59-7 [RN]

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

ZINC05030284 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 532.8±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.0±30.9 °C
Index of Refraction: 1.648
Molar Refractivity: 102.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 30905.52
ACD/KOC (pH 5.5): 56894.86
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 31024.21
ACD/KOC (pH 7.4): 57113.36
Polar Surface Area: 44 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 280.6±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-011  (Modified Grain method)
    Subcooled liquid VP: 2.09E-009 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):  0.02649
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -8.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8268
   Biowin2 (Non-Linear Model)     :   0.8765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7893  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0505
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0720
 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):  2.79E-007 Pa (2.09E-009 mm Hg)
  Log Koa (Koawin est  ): 13.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  6.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1207 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.853E+005
      Log Koc:  5.268 

 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 = 3.246 (BCF = 1762)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.124E+006  hours   (3.385E+005 days)
    Half-Life from Model Lake : 8.863E+007  hours   (3.693E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.339           11.1         1000       
   Water     14.2            360          1000       
   Soil      64.6            720          1000       
   Sediment  20.9            3.24e+003    0          
     Persistence Time: 751 hr

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