ChemSpider 2D Image | 1-[4-(1H-imidazol-1-ylmethyl)-2,5-dimethylbenzyl]-1H-imidazole | C16H18N4

1-[4-(1H-imidazol-1-ylmethyl)-2,5-dimethylbenzyl]-1H-imidazole

  • Molecular FormulaC16H18N4
  • Average mass266.341 Da
  • Monoisotopic mass266.153137 Da
  • ChemSpider ID572349

More details:

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

1,1'-[(2,5-Dimethyl-1,4-phenylen)dimethylen]bis(1H-imidazol) [German] [ACD/IUPAC Name]
1,1'-[(2,5-Dimethyl-1,4-phenylene)bis(methylene)]bis(1H-imidazole) [ACD/IUPAC Name]
1,1'-[(2,5-Diméthyl-1,4-phénylène)diméthylène]bis(1H-imidazole) [French] [ACD/IUPAC Name]
1-[4-(1H-imidazol-1-ylmethyl)-2,5-dimethylbenzyl]-1H-imidazole
1H-Imidazole, 1,1'-[(2,5-dimethyl-1,4-phenylene)bis(methylene)]bis- [ACD/Index Name]
246017-91-4 [RN]
1,1'-[(2,5-dimethyl-1,4-phenylene)bis(methylene)]bis-1H-imidazole
1,1'-[(2,5-dimethyl-1,4-phenylene)di(methylene)]bis-1H-imidazole
1,1'-[(2,5-dimethylbenzene-1,4-diyl)dimethanediyl]bis(1H-imidazole)
1-[[4-(imidazol-1-ylmethyl)-2,5-dimethylphenyl]methyl]imidazole

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

AG-690/12889085 [DBID]
BIM-0011803.P001 [DBID]
CBMicro_011760 [DBID]
MLS000027662 [DBID]
SMR000036279 [DBID]
ZINC00499734 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 503.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 258.0±28.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 82.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.32
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 21.98
    ACD/KOC (pH 7.4): 280.49
    Polar Surface Area: 36 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 43.4±7.0 dyne/cm
    Molar Volume: 233.9±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  12.53
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.915E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -6.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7301
   Biowin2 (Non-Linear Model)     :   0.5941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0430
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6856
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 10.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.00341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.0303 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7276
      Log Koc:  3.862 

 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 = 2.171 (BCF = 148.4)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+005  hours   (4213 days)
    Half-Life from Model Lake : 1.103E+006  hours   (4.597E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0592          2.76         1000       
   Water     14.5            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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