ChemSpider 2D Image | 4-(1H-Imidazol-1-yl)pyrrolo[1,2-a]quinoxaline | C14H10N4

4-(1H-Imidazol-1-yl)pyrrolo[1,2-a]quinoxaline

  • Molecular FormulaC14H10N4
  • Average mass234.256 Da
  • Monoisotopic mass234.090546 Da
  • ChemSpider ID1218749

More details:

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

4-(1H-Imidazol-1-yl)pyrrolo[1,2-a]chinoxalin [German] [ACD/IUPAC Name]
4-(1H-Imidazol-1-yl)pyrrolo[1,2-a]quinoxaline [ACD/IUPAC Name]
4-(1H-Imidazol-1-yl)pyrrolo[1,2-a]quinoxaline [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]quinoxaline, 4-(1H-imidazol-1-yl)- [ACD/Index Name]
1-{pyrrolo[1,2-a]quinoxalin-4-yl}-1H-imidazole
1-{pyrrolo[1,2-a]quinoxalin-4-yl}imidazole
478043-24-2 [RN]
MFCD01814848 [MDL number]

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

ZINC01389492 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.745
Molar Refractivity: 70.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 34.92
ACD/KOC (pH 5.5): 433.80
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.48
ACD/KOC (pH 7.4): 465.63
Polar Surface Area: 35 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 175.0±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 6.38E-007 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):  14.59
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1199.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.725E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -12.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.4212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0974
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 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):  8.51E-005 Pa (6.38E-007 mm Hg)
  Log Koa (Koawin est  ): 15.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0353 
       Octanol/air (Koa) model:  390 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.56 
       Mackay model           :  0.738 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.4896 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2774
      Log Koc:  3.443 

 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 = 1.271 (BCF = 18.68)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.603E+011  hours   (6.679E+009 days)
    Half-Life from Model Lake : 1.749E+012  hours   (7.287E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       1.25e-007       2.43         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement