ChemSpider 2D Image | 1-(1H-Benzimidazol-2-yl)-4-ethyl-3-methyl-1H-pyrazol-5-ol | C13H14N4O

1-(1H-Benzimidazol-2-yl)-4-ethyl-3-methyl-1H-pyrazol-5-ol

  • Molecular FormulaC13H14N4O
  • Average mass242.277 Da
  • Monoisotopic mass242.116760 Da
  • ChemSpider ID12209841

More details:

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

1-(1H-1,3-benzodiazol-2-yl)-4-ethyl-3-methyl-1H-pyrazol-5-ol
1-(1H-Benzimidazol-2-yl)-4-ethyl-3-methyl-1H-pyrazol-5-ol [ACD/IUPAC Name]
1-(1H-Benzimidazol-2-yl)-4-ethyl-3-methyl-1H-pyrazol-5-ol [German] [ACD/IUPAC Name]
1-(1H-Benzimidazol-2-yl)-4-éthyl-3-méthyl-1H-pyrazol-5-ol [French] [ACD/IUPAC Name]
1H-Pyrazol-5-ol, 1-(1H-benzimidazol-2-yl)-4-ethyl-3-methyl- [ACD/Index Name]
944782-87-0 [RN]
1-(1H-1,3-benzimidazol-2-yl)-4-ethyl-3-methyl-1H-pyrazol-5-ol
1-(1H-Benzo[d]imidazol-2-yl)-4-ethyl-3-methyl-1H-pyrazol-5-ol
2-(1H-Benzoimidazol-2-yl)-4-ethyl-5-methyl-2H-pyrazol-3-ol
AGN-PC-00ZTSS
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 505.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 259.8±27.9 °C
    Index of Refraction: 1.701
    Molar Refractivity: 68.4±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): 3.26
    ACD/BCF (pH 5.5): 175.57
    ACD/KOC (pH 5.5): 1402.14
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 154.93
    ACD/KOC (pH 7.4): 1237.38
    Polar Surface Area: 67 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 176.8±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-011  (Modified Grain method)
    Subcooled liquid VP: 6.44E-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):  272.5
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4311.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.587E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -14.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8574
   Biowin2 (Non-Linear Model)     :   0.8363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0746
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0380
 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):  8.59E-007 Pa (6.44E-009 mm Hg)
  Log Koa (Koawin est  ): 16.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49 
       Octanol/air (Koa) model:  8.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9179 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2093
      Log Koc:  3.321 

 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 = 1.086 (BCF = 12.2)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.918E+012  hours   (2.466E+011 days)
    Half-Life from Model Lake : 6.456E+013  hours   (2.69E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       2.53e-007       2.57         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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