ChemSpider 2D Image | 2-(2,5,6-Triphenyl-1H-imidazo[1,2-a]imidazol-1-yl)ethanol | C25H21N3O

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

  • Molecular FormulaC25H21N3O
  • Average mass379.454 Da
  • Monoisotopic mass379.168457 Da
  • ChemSpider ID1062809

More details:

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

1H-Imidazo[1,2-a]imidazole-1-ethanol, 2,5,6-triphenyl- [ACD/Index Name]
2-(2,5,6-Triphenyl-1H-imidazo[1,2-a]imidazol-1-yl)ethanol [ACD/IUPAC Name]
2-(2,5,6-Triphenyl-1H-imidazo[1,2-a]imidazol-1-yl)ethanol [German] [ACD/IUPAC Name]
2-(2,5,6-Triphényl-1H-imidazo[1,2-a]imidazol-1-yl)éthanol [French] [ACD/IUPAC Name]
2-(2,5,6-triphenylimidazo[1,2-a]4-imidazolinyl)ethan-1-ol
2-(2,5,6-triphenylimidazo[1,2-a]imidazol-1-yl)ethanol
2-(2,5,6-Triphenyl-imidazo[1,2-a]imidazol-1-yl)-ethanol
35400-80-7 [RN]
AC1LOMKW
AGN-PC-0K2TD8
More...

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

A3270/0139053 [DBID]
ZINC01078415 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.662
    Molar Refractivity: 116.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 14.10
    ACD/KOC (pH 5.5): 46.91
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 155.22
    ACD/KOC (pH 7.4): 516.39
    Polar Surface Area: 42 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 315.8±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-017  (Modified Grain method)
    Subcooled liquid VP: 8.36E-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):  0.08157
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.303E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -12.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1104
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0223
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1485
 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):  1.11E-012 Pa (8.36E-015 mm Hg)
  Log Koa (Koawin est  ): 18.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+006 
       Octanol/air (Koa) model:  3.44E+005 
   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 =  16.8543 E-12 cm3/molecule-sec
      Half-Life =     0.635 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.615 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    :  6.485E+004
      Log Koc:  4.812 

 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 = 2.894 (BCF = 784)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.02E+011  hours   (8.415E+009 days)
    Half-Life from Model Lake : 2.203E+012  hours   (9.18E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.172           15.2         1000       
   Water     6.36            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  41.4            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement