Found 18 results

Search term: MF = 'C_{33}H_{29}N_{3}'
ChemSpider 2D Image | 2-(4-Ethylphenyl)-5,6-diphenyl-1-(2-phenylethyl)-1H-imidazo[1,2-a]imidazole | C33H29N3

2-(4-Ethylphenyl)-5,6-diphenyl-1-(2-phenylethyl)-1H-imidazo[1,2-a]imidazole

  • Molecular FormulaC33H29N3
  • Average mass467.603 Da
  • Monoisotopic mass467.236145 Da
  • ChemSpider ID3012538

More details:

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

1H-Imidazo[1,2-a]imidazole, 2-(4-ethylphenyl)-5,6-diphenyl-1-(2-phenylethyl)- [ACD/Index Name]
2-(4-Ethylphenyl)-5,6-diphenyl-1-(2-phenylethyl)-1H-imidazo[1,2-a]imidazol [German] [ACD/IUPAC Name]
2-(4-Ethylphenyl)-5,6-diphenyl-1-(2-phenylethyl)-1H-imidazo[1,2-a]imidazole [ACD/IUPAC Name]
2-(4-Éthylphényl)-5,6-diphényl-1-(2-phényléthyl)-1H-imidazo[1,2-a]imidazole [French] [ACD/IUPAC Name]
2-(4-ethylphenyl)-5,6-diphenyl-1-(2-phenylethyl)imidazo[1,2-a]imidazole
799830-60-7 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.638
    Molar Refractivity: 150.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 10.01
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 2789.32
    ACD/KOC (pH 5.5): 2031.73
    ACD/LogD (pH 7.4): 6.47
    ACD/BCF (pH 7.4): 20254.85
    ACD/KOC (pH 7.4): 14753.57
    Polar Surface Area: 22 Å2
    Polarizability: 59.5±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 417.5±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) =  9.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-017  (Modified Grain method)
    Subcooled liquid VP: 1.37E-013 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):  5.814e-006
       log Kow used: 9.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6661e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.916E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.72  (KowWin est)
  Log Kaw used:  -9.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0190
   Biowin2 (Non-Linear Model)     :   0.9495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0844  (months      )
   Biowin4 (Primary Survey Model) :   3.0521  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5732
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7151
 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):  1.83E-011 Pa (1.37E-013 mm Hg)
  Log Koa (Koawin est  ): 18.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+005 
       Octanol/air (Koa) model:  1.72E+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 =  20.5282 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.252 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    :  1.463E+008
      Log Koc:  8.165 

 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 = 1.079 (BCF = 12)
       log Kow used: 9.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.911E+007  hours   (2.88E+006 days)
    Half-Life from Model Lake : 7.539E+008  hours   (3.141E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0675          12.5         1000       
   Water     1.3             1.44e+003    1000       
   Soil      34.3            2.88e+003    1000       
   Sediment  64.3            1.3e+004     0          
     Persistence Time: 5.17e+003 hr

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