ChemSpider 2D Image | Carbonyldiimidazole | C7H6N4O

Carbonyldiimidazole

  • Molecular FormulaC7H6N4O
  • Average mass162.149 Da
  • Monoisotopic mass162.054153 Da
  • ChemSpider ID61561

More details:



Featured data source



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

1,1 '-Carbonyldiimidazole
1,1′-carbonyl diimidazole
1,1′-Carbonyldiimidazole
1,1'-carbonyl diimidazole
1,1'-carbonylbis(1H-imidazole)
1,1'-Carbonylbis-1H-imidazole
1,1'-Carbonyldiimidazole
1,1-Carbonyldiimidazole
1H-imidazole, 1-(1H-imidazol-1-ylcarbonyl)-
carbonyl diimidazole
More...

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

09943_FLUKA [DBID]
115533_ALDRICH [DBID]
21860_FLUKA [DBID]
AI3-60328 [DBID]
CCRIS 2606 [DBID]
MFCD00005286 [DBID]
NCIOpen2_000076 [DBID]
NSC 67203 [DBID]
NSC67203 [DBID]
ZINC00155422 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 394.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.5±23.2 °C
Index of Refraction: 1.691
Molar Refractivity: 44.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.69
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.72
Polar Surface Area: 53 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 63.3±7.0 dyne/cm
Molar Volume: 116.5±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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-005  (Modified Grain method)
    MP  (exp database):  119 deg C
    Subcooled liquid VP: 0.000258 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):  7364
       log Kow used: -0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5477e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.750E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -5.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8408  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2790
   Biowin6 (MITI Non-Linear Model):   0.1924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.0344 Pa (0.000258 mm Hg)
  Log Koa (Koawin est  ): 5.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-005 
       Octanol/air (Koa) model:  4.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00314 
       Mackay model           :  0.00693 
       Octanol/air (Koa) model:  3.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.0000 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00503 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+004  hours   (538.4 days)
    Half-Life from Model Lake : 1.411E+005  hours   (5878 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       0.367           3.57         1000       
   Water     45.4            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.0834          3.24e+003    0          
     Persistence Time: 384 hr




                    

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