ChemSpider 2D Image | 2-[1-(2,6-Dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]quinoline | C20H15Cl2N3


  • Molecular FormulaC20H15Cl2N3
  • Average mass368.259 Da
  • Monoisotopic mass367.064301 Da
  • ChemSpider ID2988509

More details:

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

2-[1-(2,6-Dichlorbenzyl)-2-methyl-1H-imidazol-4-yl]chinolin [German] [ACD/IUPAC Name]
2-[1-(2,6-Dichlorobenzyl)-2-méthyl-1H-imidazol-4-yl]quinoléine [French] [ACD/IUPAC Name]
2-[1-(2,6-Dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]quinoline [ACD/IUPAC Name]
Quinoline, 2-[1-[(2,6-dichlorophenyl)methyl]-2-methyl-1H-imidazol-4-yl]- [ACD/Index Name]
860784-94-7 [RN]
MFCD03787496 [MDL number]

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

ZINC04002655 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 558.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 291.3±28.7 °C
    Index of Refraction: 1.667
    Molar Refractivity: 103.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 5.51
    ACD/BCF (pH 5.5): 8811.47
    ACD/KOC (pH 5.5): 22196.91
    ACD/LogD (pH 7.4): 5.58
    ACD/BCF (pH 7.4): 10269.66
    ACD/KOC (pH 7.4): 25870.23
    Polar Surface Area: 31 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 278.4±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):  542.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  232.53  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.31E-011  (Modified Grain method)
        Subcooled liquid VP: 2.25E-009 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):  0.03183
           log Kow used: 6.06 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.19131 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.84E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.994E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.06  (KowWin est)
      Log Kaw used:  -8.804  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.864
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2621
       Biowin2 (Non-Linear Model)     :   0.0034
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8973  (months      )
       Biowin4 (Primary Survey Model) :   2.9172  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3032
       Biowin6 (MITI Non-Linear Model):   0.0008
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3019
     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):  3E-007 Pa (2.25E-009 mm Hg)
      Log Koa (Koawin est  ): 14.864
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  10 
           Octanol/air (Koa) model:  179 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  99.0635 E-12 cm3/molecule-sec
          Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.296 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.258E+006
          Log Koc:  6.100 
     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 = 3.969 (BCF = 9310)
           log Kow used: 6.06 (estimated)
     Volatilization from Water:
        Henry LC:  3.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.926E+007  hours   (1.219E+006 days)
        Half-Life from Model Lake : 3.192E+008  hours   (1.33E+007 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       0.0188          2.59         1000       
       Water     2.61            1.44e+003    1000       
       Soil      41.5            2.88e+003    1000       
       Sediment  55.9            1.3e+004     0          
         Persistence Time: 4.32e+003 hr

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