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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

More details:

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, version: 14.00

    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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