ChemSpider 2D Image | 2-(2-Furyl)-4,5-diphenyl-1H-imidazole | C19H14N2O

2-(2-Furyl)-4,5-diphenyl-1H-imidazole

  • Molecular FormulaC19H14N2O
  • Average mass286.327 Da
  • Monoisotopic mass286.110626 Da
  • ChemSpider ID711205

More details:

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

1H-Imidazole, 2-(2-furanyl)-4,5-diphenyl- [ACD/Index Name]
2-(2-Furyl)-4,5-diphenyl-1H-imidazol [German] [ACD/IUPAC Name]
2-(2-Furyl)-4,5-diphenyl-1H-imidazole [ACD/IUPAC Name]
2-(2-Furyl)-4,5-diphényl-1H-imidazole [French] [ACD/IUPAC Name]
1H-IMIDAZOLE, 2-(FURANYL)-4,5-DIPHENYL-
2-(furan-2'-yl)-4,5-diphenyl-1H-imidazole
2-(furan-2-yl)-4,5-diphenyl-1H-imidazole
29916-33-4 [RN]
2-Furan-2-yl-4,5-diphenyl-1H-imidazole
855792-33-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/07095022 [DBID]
BAS 00867926 [DBID]
ZINC00325294 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 492.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 252.1±18.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 84.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2348.94
    ACD/KOC (pH 5.5): 8189.15
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3264.08
    ACD/KOC (pH 7.4): 11379.60
    Polar Surface Area: 42 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 239.6±3.0 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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-011  (Modified Grain method)
    Subcooled liquid VP: 3.08E-009 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):  1.372
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.684E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -7.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0329
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0319
 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):  4.11E-007 Pa (3.08E-009 mm Hg)
  Log Koa (Koawin est  ): 11.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31 
       Octanol/air (Koa) model:  0.185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.1329 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.901E+005
      Log Koc:  5.463 

 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 = 2.935 (BCF = 860.3)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.828E+005  hours   (2.428E+004 days)
    Half-Life from Model Lake : 6.358E+006  hours   (2.649E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0716          2.27         1000       
   Water     13.3            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  16.4            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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