ChemSpider 2D Image | MFCD09265159 | C12H9N3O

MFCD09265159

  • Molecular FormulaC12H9N3O
  • Average mass211.219 Da
  • Monoisotopic mass211.074554 Da
  • ChemSpider ID8855346

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

1-(1H-Indol-3-ylcarbonyl)-1H-imidazole
1H-Imidazol-1-yl(1H-indol-3-yl)methanon [German] [ACD/IUPAC Name]
1H-Imidazol-1-yl(1H-indol-3-yl)methanone [ACD/IUPAC Name]
1H-Imidazol-1-yl(1H-indol-3-yl)méthanone [French] [ACD/IUPAC Name]
1H-Imidazol-1-yl-1H-indol-3-ylmethanone
99445-26-8 [RN]
Imidazol-1-yl-(1H-indol-3-yl)methanone
Methanone, 1H-imidazol-1-yl-1H-indol-3-yl- [ACD/Index Name]
MFCD09265159
(1H-Imidazol-1-yl)(1H-indol-3-yl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

681962_ALDRICH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 480.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 244.1±26.5 °C
Index of Refraction: 1.702
Molar Refractivity: 61.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.42
ACD/KOC (pH 5.5): 145.70
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.49
ACD/KOC (pH 7.4): 147.03
Polar Surface Area: 51 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 157.7±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-008  (Modified Grain method)
    Subcooled liquid VP: 2.09E-006 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):  1698
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  702.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -8.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6470
   Biowin2 (Non-Linear Model)     :   0.5023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1495
   Biowin6 (MITI Non-Linear Model):   0.0684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.000279 Pa (2.09E-006 mm Hg)
  Log Koa (Koawin est  ): 10.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.00415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.28 
       Mackay model           :  0.463 
       Octanol/air (Koa) model:  0.249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.3850 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434.4
      Log Koc:  2.638 

 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 = 0.520 (BCF = 3.311)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.547E+007  hours   (6.446E+005 days)
    Half-Life from Model Lake : 1.688E+008  hours   (7.032E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000908        1.46         1000       
   Water     31.4            900          1000       
   Soil      68.5            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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