ChemSpider 2D Image | 4-[1-(2,6-Dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]-2-pyrimidinamine | C15H13Cl2N5

4-[1-(2,6-Dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]-2-pyrimidinamine

  • Molecular FormulaC15H13Cl2N5
  • Average mass334.203 Da
  • Monoisotopic mass333.054810 Da
  • ChemSpider ID2047177

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

2-Pyrimidinamine, 4-[1-[(2,6-dichlorophenyl)methyl]-2-methyl-1H-imidazol-4-yl]- [ACD/Index Name]
4-[1-(2,6-Dichlorbenzyl)-2-methyl-1H-imidazol-4-yl]-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-[1-(2,6-Dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]-2-pyrimidinamine [ACD/IUPAC Name]
4-[1-(2,6-Dichlorobenzyl)-2-méthyl-1H-imidazol-4-yl]-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine
4-(1-(2,6-Dichlorobenzyl)-2-methyl-1H-imidazol-4-yl)pyrimidin-2-amine
4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]-2-pyrimidinylamine
4-[1-[(2,6-dichlorophenyl)methyl]-2-methyl-1h-imidazol-4-yl]-2-pyrimidinamine
4-[1-[(2,6-dichlorophenyl)methyl]-2-methylimidazol-4-yl]pyrimidin-2-amine
4-{1-[(2,6-dichlorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}pyrimidin-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02557486 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 593.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.5±32.9 °C
    Index of Refraction: 1.699
    Molar Refractivity: 88.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 427.82
    ACD/KOC (pH 5.5): 2641.24
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 439.08
    ACD/KOC (pH 7.4): 2710.81
    Polar Surface Area: 70 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 54.6±7.0 dyne/cm
    Molar Volume: 228.0±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) =  3.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  519.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.78E-011  (Modified Grain method)
        Subcooled liquid VP: 8.64E-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):  4.376
           log Kow used: 3.80 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.5858 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.04E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.813E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.80  (KowWin est)
      Log Kaw used:  -8.079  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.879
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0445
       Biowin2 (Non-Linear Model)     :   0.0008
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8376  (months      )
       Biowin4 (Primary Survey Model) :   2.8580  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3924
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1980
     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):  1.15E-006 Pa (8.64E-009 mm Hg)
      Log Koa (Koawin est  ): 11.879
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.6 
           Octanol/air (Koa) model:  0.186 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.989 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  0.937 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 100.9706 E-12 cm3/molecule-sec
          Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.271 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3324
          Log Koc:  3.522 
    
     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 = 2.227 (BCF = 168.5)
           log Kow used: 3.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.247E+006  hours   (2.186E+005 days)
        Half-Life from Model Lake : 5.724E+007  hours   (2.385E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              21.84  percent
        Total biodegradation:        0.25  percent
        Total sludge adsorption:    21.58  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       0.0429          2.54         1000       
       Water     11.8            1.44e+003    1000       
       Soil      86              2.88e+003    1000       
       Sediment  2.16            1.3e+004     0          
         Persistence Time: 1.98e+003 hr
    
    
    
    
                        

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