ChemSpider 2D Image | N-(2,6-Dichlorobenzyl)-5-(4-ethoxyphenyl)-1-methyl-1H-imidazol-2-amine | C19H19Cl2N3O

N-(2,6-Dichlorobenzyl)-5-(4-ethoxyphenyl)-1-methyl-1H-imidazol-2-amine

  • Molecular FormulaC19H19Cl2N3O
  • Average mass376.280 Da
  • Monoisotopic mass375.090515 Da
  • ChemSpider ID2765441

More details:

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

1H-Imidazol-2-amine, N-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methyl- [ACD/Index Name]
N-(2,6-Dichlorbenzyl)-5-(4-ethoxyphenyl)-1-methyl-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
N-(2,6-Dichlorobenzyl)-5-(4-ethoxyphenyl)-1-methyl-1H-imidazol-2-amine [ACD/IUPAC Name]
N-(2,6-Dichlorobenzyl)-5-(4-éthoxyphényl)-1-méthyl-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
(2,6-Dichloro-benzyl)-[5-(4-ethoxy-phenyl)-1-methyl-1H-imidazol-2-yl]-amine
860462-52-8 [RN]
N-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine

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

ZINC04679307 [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: 556.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 290.0±32.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 102.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 44.82
    ACD/KOC (pH 5.5): 131.13
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 1546.53
    ACD/KOC (pH 7.4): 4524.46
    Polar Surface Area: 39 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 296.5±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-011  (Modified Grain method)
    Subcooled liquid VP: 7.03E-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):  0.04514
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.791E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -9.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1017
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7614  (months      )
   Biowin4 (Primary Survey Model) :   2.9429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2971
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9722
 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):  9.37E-007 Pa (7.03E-009 mm Hg)
  Log Koa (Koawin est  ): 14.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2 
       Octanol/air (Koa) model:  244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.9955 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.516E+004
      Log Koc:  4.546 

 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 = 3.788 (BCF = 6138)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.842E+007  hours   (2.851E+006 days)
    Half-Life from Model Lake : 7.464E+008  hours   (3.11E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.00626         1.92         1000       
   Water     3.06            1.44e+003    1000       
   Soil      50.1            2.88e+003    1000       
   Sediment  46.8            1.3e+004     0          
     Persistence Time: 4.47e+003 hr

    Click to predict properties on the Chemicalize site


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