ChemSpider 2D Image | 2-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-1-methyl-1H-benzimidazole | C14H16N4

2-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-1-methyl-1H-benzimidazole

  • Molecular FormulaC14H16N4
  • Average mass240.304 Da
  • Monoisotopic mass240.137497 Da
  • ChemSpider ID707936

More details:

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

1H-Benzimidazole, 2-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1-methyl- [ACD/Index Name]
2-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-1-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-1-methyl-1H-benzimidazole [ACD/IUPAC Name]
2-[(3,5-Diméthyl-1H-pyrazol-1-yl)méthyl]-1-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
172475-40-0 [RN]
2-(3,5-Dimethyl-pyrazol-1-ylmethyl)-1-methyl-1H-benzoimidazole
2-[(3,5-dimethylpyrazol-1-yl)methyl]-1-methylbenzimidazole

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

MLS000109934 [DBID]
SMR000105867 [DBID]
ZINC00319796 [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: 434.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 216.4±25.4 °C
    Index of Refraction: 1.646
    Molar Refractivity: 72.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 43.13
    ACD/KOC (pH 5.5): 455.30
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.08
    ACD/KOC (pH 7.4): 697.55
    Polar Surface Area: 36 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 200.9±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-008  (Modified Grain method)
    Subcooled liquid VP: 2.56E-006 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):  49.76
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.575E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7425
   Biowin2 (Non-Linear Model)     :   0.6793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4715
 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):  0.000341 Pa (2.56E-006 mm Hg)
  Log Koa (Koawin est  ): 9.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.000849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.241 
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  0.0636 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.7966 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.483 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1957
      Log Koc:  3.292 

 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 = 1.762 (BCF = 57.79)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.104E+004  hours   (3377 days)
    Half-Life from Model Lake : 8.842E+005  hours   (3.684E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.0298          0.883        1000       
   Water     17.1            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.614           8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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