ChemSpider 2D Image | 6-[4,5-Bis(4-methylphenyl)-1H-imidazol-2-yl]quinoline | C26H21N3

6-[4,5-Bis(4-methylphenyl)-1H-imidazol-2-yl]quinoline

  • Molecular FormulaC26H21N3
  • Average mass375.465 Da
  • Monoisotopic mass375.173553 Da
  • ChemSpider ID1381132

More details:

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

6-[4,5-Bis(4-methylphenyl)-1H-imidazol-2-yl]chinolin [German] [ACD/IUPAC Name]
6-[4,5-Bis(4-méthylphényl)-1H-imidazol-2-yl]quinoléine [French] [ACD/IUPAC Name]
6-[4,5-Bis(4-methylphenyl)-1H-imidazol-2-yl]quinoline [ACD/IUPAC Name]
Quinoline, 6-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]- [ACD/Index Name]
37633-04-8 [RN]
IVTBCEFZNIZMID-UHFFFAOYSA-N

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

AF-407/36112038 [DBID]
ZINC02086784 [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: 608.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 268.5±23.1 °C
    Index of Refraction: 1.669
    Molar Refractivity: 118.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.65
    ACD/LogD (pH 5.5): 6.22
    ACD/BCF (pH 5.5): 27327.40
    ACD/KOC (pH 5.5): 43951.66
    ACD/LogD (pH 7.4): 6.48
    ACD/BCF (pH 7.4): 49389.65
    ACD/KOC (pH 7.4): 79435.20
    Polar Surface Area: 42 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 316.7±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-015  (Modified Grain method)
    Subcooled liquid VP: 2.34E-012 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):  0.01012
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-013  atm-m3/mole
   Group Method:   1.44E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -10.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6781
   Biowin2 (Non-Linear Model)     :   0.2371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2197  (months      )
   Biowin4 (Primary Survey Model) :   3.1690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2069
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2435
 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):  3.12E-010 Pa (2.34E-012 mm Hg)
  Log Koa (Koawin est  ): 17.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E+003 
       Octanol/air (Koa) model:  8.81E+004 
   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 =  64.7288 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.983 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    :  1.558E+007
      Log Koc:  7.193 

 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 = 4.378 (BCF = 2.388e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.281E+009  hours   (1.784E+008 days)
    Half-Life from Model Lake :  4.67E+010  hours   (1.946E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.0316          3.96         1000       
   Water     1.78            1.44e+003    1000       
   Soil      34.7            2.88e+003    1000       
   Sediment  63.5            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

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