ChemSpider 2D Image | 4-Ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]-1,3-benzenediol | C14H14N4O2

4-Ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]-1,3-benzenediol

  • Molecular FormulaC14H14N4O2
  • Average mass270.287 Da
  • Monoisotopic mass270.111664 Da
  • ChemSpider ID20120264

More details:






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

1,3-Benzenediol, 4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]- [ACD/Index Name]
1,3-benzenediol, 4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-5-yl]-
4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE
4-Ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]-1,3-benzenediol [ACD/IUPAC Name]
4-Éthyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]-1,3-benzènediol [French] [ACD/IUPAC Name]
4-Ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
43P
4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol
4-Ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]-benzene-1,3-diol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 615.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 326.1±28.2 °C
Index of Refraction: 1.691
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.72
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.43
ACD/KOC (pH 7.4): 62.87
Polar Surface Area: 98 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 75.4±3.0 dyne/cm
Molar Volume: 192.8±3.0 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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-015  (Modified Grain method)
    Subcooled liquid VP: 1.21E-012 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):  2304
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.850E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -17.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9052
   Biowin2 (Non-Linear Model)     :   0.8270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0223
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3190
 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):  1.61E-010 Pa (1.21E-012 mm Hg)
  Log Koa (Koawin est  ): 18.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+004 
       Octanol/air (Koa) model:  1.34E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3813 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7121
      Log Koc:  3.853 

 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 = 0.632 (BCF = 4.288)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.994E+015  hours   (1.664E+014 days)
    Half-Life from Model Lake : 4.357E+016  hours   (1.815E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       3.25e-006       1.27         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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