ChemSpider 2D Image | 2,4,5-Tris(4-methoxyphenyl)-1H-imidazole | C24H22N2O3

2,4,5-Tris(4-methoxyphenyl)-1H-imidazole

  • Molecular FormulaC24H22N2O3
  • Average mass386.443 Da
  • Monoisotopic mass386.163055 Da
  • ChemSpider ID918121

More details:

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

1728-96-7 [RN]
1H-Imidazole, 2,4,5-tris(4-methoxyphenyl)- [ACD/Index Name]
2,4,5-Tris(4-methoxyphenyl)-1H-imidazol [German] [ACD/IUPAC Name]
2,4,5-Tris(4-methoxyphenyl)-1H-imidazole [ACD/IUPAC Name]
2,4,5-Tris(4-méthoxyphényl)-1H-imidazole [French] [ACD/IUPAC Name]
2,4,5-Tris-(4-methoxy-phenyl)-1H-imidazole
2,4,5-tris[4-(methyloxy)phenyl]-1H-imidazole

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

AG-690/36759064 [DBID]
BAS 00428120 [DBID]
CCRIS 8674 [DBID]
ZINC00786370 [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: 589.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 204.8±20.4 °C
Index of Refraction: 1.601
Molar Refractivity: 112.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 975.85
ACD/KOC (pH 5.5): 2601.70
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7673.67
ACD/KOC (pH 7.4): 20458.67
Polar Surface Area: 56 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 328.8±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-014  (Modified Grain method)
    Subcooled liquid VP: 1.33E-011 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):  0.06209
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-013  atm-m3/mole
   Group Method:   2.34E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.047E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -10.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9593
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1708  (months      )
   Biowin4 (Primary Survey Model) :   3.5215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2480
   Biowin6 (MITI Non-Linear Model):   0.0406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0137
 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):  1.77E-009 Pa (1.33E-011 mm Hg)
  Log Koa (Koawin est  ): 16.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+003 
       Octanol/air (Koa) model:  6.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5761 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.484E+005
      Log Koc:  5.929 

 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 = 3.607 (BCF = 4044)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.27E+009  hours   (1.362E+008 days)
    Half-Life from Model Lake : 3.567E+010  hours   (1.486E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.0302          3.04         1000       
   Water     4.49            1.44e+003    1000       
   Soil      49.9            2.88e+003    1000       
   Sediment  45.5            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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