ChemSpider 2D Image | N-(4,5-Dihydro-1H-imidazol-2-yl)-6-quinoxalinamine | C11H11N5

N-(4,5-Dihydro-1H-imidazol-2-yl)-6-quinoxalinamine

  • Molecular FormulaC11H11N5
  • Average mass213.238 Da
  • Monoisotopic mass213.101440 Da
  • ChemSpider ID8373748

More details:

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

6-Quinoxalinamine, N-(4,5-dihydro-1H-imidazol-2-yl)- [ACD/Index Name]
91147-43-2 [RN]
N-(4,5-Dihydro-1H-imidazol-2-yl)-6-chinoxalinamin [German] [ACD/IUPAC Name]
N-(4,5-Dihydro-1H-imidazol-2-yl)-6-quinoxalinamine [ACD/IUPAC Name]
N-(4,5-Dihydro-1H-imidazol-2-yl)-6-quinoxalinamine [French] [ACD/IUPAC Name]
N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine
185312-10-1 [RN]
50739-71-4 [RN]
CHEMBL49395
Imidazolidin-2-ylidene-quinoxalin-6-yl-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 393.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 192.0±28.7 °C
    Index of Refraction: 1.761
    Molar Refractivity: 60.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): -1.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.64
    Polar Surface Area: 62 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 61.4±7.0 dyne/cm
    Molar Volume: 147.7±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) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-009  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  6.919e+004
       log Kow used: -0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.975e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.759E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -13.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4123
   Biowin2 (Non-Linear Model)     :   0.1272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5930  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0006
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1589
 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):  6.49E-005 Pa (4.87E-007 mm Hg)
  Log Koa (Koawin est  ): 12.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0462 
       Octanol/air (Koa) model:  2.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.625 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.3283 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3125
      Log Koc:  3.495 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.896E+011  hours   (2.457E+010 days)
    Half-Life from Model Lake : 6.432E+012  hours   (2.68E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.69e-008       2.25         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


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