ChemSpider 2D Image | 2-[2-(4-Methylphenyl)-5,6-diphenyl-1H-imidazo[1,2-a]imidazol-1-yl]ethanol | C26H23N3O

2-[2-(4-Methylphenyl)-5,6-diphenyl-1H-imidazo[1,2-a]imidazol-1-yl]ethanol

  • Molecular FormulaC26H23N3O
  • Average mass393.480 Da
  • Monoisotopic mass393.184113 Da
  • ChemSpider ID6337674

More details:






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

1H-Imidazo[1,2-a]imidazole-1-ethanol, 2-(4-methylphenyl)-5,6-diphenyl- [ACD/Index Name]
2-[2-(4-Methylphenyl)-5,6-diphenyl-1H-imidazo[1,2-a]imidazol-1-yl]ethanol [ACD/IUPAC Name]
2-[2-(4-Methylphenyl)-5,6-diphenyl-1H-imidazo[1,2-a]imidazol-1-yl]ethanol [German] [ACD/IUPAC Name]
2-[2-(4-Méthylphényl)-5,6-diphényl-1H-imidazo[1,2-a]imidazol-1-yl]éthanol [French] [ACD/IUPAC Name]
2-(5,6-Diphenyl-2-p-tolyl-imidazo[1,2-a]imidazol-1-yl)-ethanol
2-[2-(4-methylphenyl)-5,6-diphenylimidazo[1,2-a]4-imidazolinyl]ethan-1-ol

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

ZINC06668395 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 121.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 25.89
ACD/KOC (pH 5.5): 72.46
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 284.96
ACD/KOC (pH 7.4): 797.68
Polar Surface Area: 42 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 331.0±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-018  (Modified Grain method)
    Subcooled liquid VP: 3.57E-015 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):  0.02279
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -12.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0303
   Biowin2 (Non-Linear Model)     :   0.9387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0308
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3460
 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):  4.76E-013 Pa (3.57E-015 mm Hg)
  Log Koa (Koawin est  ): 18.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E+006 
       Octanol/air (Koa) model:  1.11E+006 
   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 =  17.7554 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.229 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    :  1.05E+005
      Log Koc:  5.021 

 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 = 3.316 (BCF = 2069)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.862E+011  hours   (7.758E+009 days)
    Half-Life from Model Lake : 2.031E+012  hours   (8.463E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.133           14.5         1000       
   Water     3.53            900          1000       
   Soil      40.1            1.8e+003     1000       
   Sediment  56.2            8.1e+003     0          
     Persistence Time: 2.83e+003 hr




                    

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