ChemSpider 2D Image | 4,4'-(Phenylmethylene)bis(3-methyl-1H-pyrazol-5-ol) | C15H16N4O2

4,4'-(Phenylmethylene)bis(3-methyl-1H-pyrazol-5-ol)

  • Molecular FormulaC15H16N4O2
  • Average mass284.313 Da
  • Monoisotopic mass284.127319 Da
  • ChemSpider ID2523277

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

1H-Pyrazol-5-ol, 4,4'-(phenylmethylene)bis[3-methyl- [ACD/Index Name]
4,4'-(Phenylmethylen)bis(3-methyl-1H-pyrazol-5-ol) [German] [ACD/IUPAC Name]
4,4'-(Phenylmethylene)bis(3-methyl-1H-pyrazol-5-ol) [ACD/IUPAC Name]
4,4'-(Phénylméthylène)bis(3-méthyl-1H-pyrazol-5-ol) [French] [ACD/IUPAC Name]
160088-88-0 [RN]
2014398-40-2 [RN]
4,4'-(phenylmethanediyl)bis(3-methyl-1H-pyrazol-5-ol)
4-[(3-HYDROXY-5-METHYL-2H-PYRAZOL-4-YL)(PHENYL)METHYL]-5-METHYL-2H-PYRAZOL-3-OL
4-[(5-hydroxy-3-methyl-1H-pyrazol-4-yl)(phenyl)methyl]-3-methyl-1H-pyrazol-5-ol
4-[(5-hydroxy-3-methylpyrazol-4-yl)phenylmethyl]-3-methylpyrazol-5-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00916015 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 601.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 317.8±30.1 °C
    Index of Refraction: 1.690
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 29.63
    ACD/KOC (pH 5.5): 350.89
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 18.25
    ACD/KOC (pH 7.4): 216.11
    Polar Surface Area: 98 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 75.1±3.0 dyne/cm
    Molar Volume: 205.2±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) =  0.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  566.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  243.87  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.26E-012  (Modified Grain method)
        Subcooled liquid VP: 5.33E-010 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):  483.4
           log Kow used: 0.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.48E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.749E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.22  (KowWin est)
      Log Kaw used:  -15.218  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.438
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7949
       Biowin2 (Non-Linear Model)     :   0.7937
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5180  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3739  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4745
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3366
     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):  7.11E-008 Pa (5.33E-010 mm Hg)
      Log Koa (Koawin est  ): 15.438
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  42.2 
           Octanol/air (Koa) model:  673 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 190.0379 E-12 cm3/molecule-sec
          Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.675 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
          Half-Life =     0.077 Days (at 7E11 mol/cm3)
          Half-Life =      1.860 Hrs
       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    :  1.315E+004
          Log Koc:  4.119 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.67E+013  hours   (2.779E+012 days)
        Half-Life from Model Lake : 7.277E+014  hours   (3.032E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       5.58e-007       0.782        1000       
       Water     45.3            900          1000       
       Soil      54.6            1.8e+003     1000       
       Sediment  0.0884          8.1e+003     0          
         Persistence Time: 987 hr
    
    
    
    
                        

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