ChemSpider 2D Image | 4,4'-(2-Pyridinylmethylene)bis(3-methyl-1-phenyl-1H-pyrazol-5-ol) | C26H23N5O2

4,4'-(2-Pyridinylmethylene)bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)

  • Molecular FormulaC26H23N5O2
  • Average mass437.493 Da
  • Monoisotopic mass437.185181 Da
  • ChemSpider ID17794748

More details:

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

1H-Pyrazol-5-ol, 4,4'-(2-pyridinylmethylene)bis[3-methyl-1-phenyl- [ACD/Index Name]
4,4'-(2-Pyridinylmethylen)bis(3-methyl-1-phenyl-1H-pyrazol-5-ol) [German] [ACD/IUPAC Name]
4,4'-(2-Pyridinylmethylene)bis(3-methyl-1-phenyl-1H-pyrazol-5-ol) [ACD/IUPAC Name]
4,4'-(2-Pyridinylméthylène)bis(3-méthyl-1-phényl-1H-pyrazol-5-ol) [French] [ACD/IUPAC Name]
4,4'-(Pyridin-2-ylmethylene)bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
328311-17-7 [RN]
4,4'-(pyridin-2-ylmethanediyl)bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
4-[(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)(pyridin-2-yl)methyl]-3-methyl-1-phenyl-1H-pyrazol-5-ol
4-[(5-HYDROXY-3-METHYL-1-PHENYLPYRAZOL-4-YL)(PYRIDIN-2-YL)METHYL]-5-METHYL-2-PHENYLPYRAZOL-3-OL
4-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)-2-pyridylmethyl]-3-methyl-1-phenylpyrazol-5-ol

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 648.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.0±3.0 kJ/mol
    Flash Point: 345.7±30.1 °C
    Index of Refraction: 1.685
    Molar Refractivity: 128.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 933.18
    ACD/KOC (pH 5.5): 4586.67
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 806.14
    ACD/KOC (pH 7.4): 3962.26
    Polar Surface Area: 89 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 336.7±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-016  (Modified Grain method)
    Subcooled liquid VP: 6.25E-014 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):  0.2747
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.347E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -24.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0365
   Biowin2 (Non-Linear Model)     :   0.9093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9504  (months      )
   Biowin4 (Primary Survey Model) :   3.0814  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3063
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0860
 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):  8.33E-012 Pa (6.25E-014 mm Hg)
  Log Koa (Koawin est  ): 30.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E+005 
       Octanol/air (Koa) model:  1.41E+018 
   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 =  82.1445 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 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    :  1.706E+007
      Log Koc:  7.232 

 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 = 3.910 (BCF = 8132)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.951E+023  hours   (1.23E+022 days)
    Half-Life from Model Lake : 3.219E+024  hours   (1.341E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       2.98e-013       3.12         1000       
   Water     2.42            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  47.1            1.3e+004     0          
     Persistence Time: 5.21e+003 hr

    Click to predict properties on the Chemicalize site


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