ChemSpider 2D Image | 4-(methylamino)imidazo(1,2-a)quinoxaline-2-carbonitrile | C12H9N5

4-(methylamino)imidazo(1,2-a)quinoxaline-2-carbonitrile

  • Molecular FormulaC12H9N5
  • Average mass223.233 Da
  • Monoisotopic mass223.085800 Da
  • ChemSpider ID8551740

More details:

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

4-(methylamino)imidazo(1,2-a)quinoxaline-2-carbonitrile
4-(Methylamino)imidazo[1,2-a]chinoxalin-2-carbonitril [German] [ACD/IUPAC Name]
4-(Methylamino)imidazo[1,2-a]quinoxaline-2-carbonitrile [ACD/IUPAC Name]
4-(Méthylamino)imidazo[1,2-a]quinoxaline-2-carbonitrile [French] [ACD/IUPAC Name]
Imidazo[1,2-a]quinoxaline-2-carbonitrile, 4-(methylamino)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.741
Molar Refractivity: 65.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.01
ACD/KOC (pH 5.5): 94.08
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.01
ACD/KOC (pH 7.4): 94.08
Polar Surface Area: 66 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 161.1±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-008  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  4.191
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -12.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7145
   Biowin2 (Non-Linear Model)     :   0.9293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0035
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0015
 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):  9.43E-005 Pa (7.07E-007 mm Hg)
  Log Koa (Koawin est  ): 15.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0318 
       Octanol/air (Koa) model:  782 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.535 
       Mackay model           :  0.718 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0912 E-12 cm3/molecule-sec
      Half-Life =     1.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.9
      Log Koc:  2.276 

 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 = 1.574 (BCF = 37.51)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+011  hours   (5.321E+009 days)
    Half-Life from Model Lake : 1.393E+012  hours   (5.805E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       1.35e-007       31.7         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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