ChemSpider 2D Image | 4,4'-[(4-Ethoxyphenyl)methylene]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol) | C29H28N4O3


  • Molecular FormulaC29H28N4O3
  • Average mass480.558 Da
  • Monoisotopic mass480.216156 Da
  • ChemSpider ID12814280

More details:

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

1H-Pyrazol-5-ol, 4,4'-[(4-ethoxyphenyl)methylene]bis[3-methyl-1-phenyl- [ACD/Index Name]
4,4'-[(4-Ethoxyphenyl)methylen]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol) [German] [ACD/IUPAC Name]
4,4'-[(4-Ethoxyphenyl)methylene]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol) [ACD/IUPAC Name]
4,4'-[(4-Éthoxyphényl)méthylène]bis(3-méthyl-1-phényl-1H-pyrazol-5-ol) [French] [ACD/IUPAC Name]
296790-68-6 [RN]
4-[(4-ethoxyphenyl)(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1 -phenylpyrazol-5-ol

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

BAS 03419731 [DBID]
ChemDiv1_021956 [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: 676.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.9±3.0 kJ/mol
    Flash Point: 362.9±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 140.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.72
    ACD/LogD (pH 5.5): 5.94
    ACD/BCF (pH 5.5): 19085.27
    ACD/KOC (pH 5.5): 40305.81
    ACD/LogD (pH 7.4): 5.88
    ACD/BCF (pH 7.4): 16931.79
    ACD/KOC (pH 7.4): 35757.93
    Polar Surface Area: 85 Å2
    Polarizability: 55.5±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 385.7±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) =  7.75
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  662.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  288.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.08E-018  (Modified Grain method)
        Subcooled liquid VP: 7.6E-015 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):  0.0002305
           log Kow used: 7.75 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.053415 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.49E-025  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.491E-014 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.75  (KowWin est)
      Log Kaw used:  -22.992  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  30.742
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3025
       Biowin2 (Non-Linear Model)     :   0.9962
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0113  (months      )
       Biowin4 (Primary Survey Model) :   3.1151  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1558
       Biowin6 (MITI Non-Linear Model):   0.0024
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6026
     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):  1.01E-012 Pa (7.6E-015 mm Hg)
      Log Koa (Koawin est  ): 30.742
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.96E+006 
           Octanol/air (Koa) model:  1.36E+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 = 113.3175 E-12 cm3/molecule-sec
          Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.133 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    :  2.239E+007
          Log Koc:  7.350 
     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 = 3.786 (BCF = 6103)
           log Kow used: 7.75 (estimated)
     Volatilization from Water:
        Henry LC:  2.49E-025 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.155E+021  hours   (2.148E+020 days)
        Half-Life from Model Lake : 5.623E+022  hours   (2.343E+021 days)
     Removal In Wastewater Treatment:
        Total removal:              94.00  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.22  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       1.34e-010       2.27         1000       
       Water     1.17            1.44e+003    1000       
       Soil      42.3            2.88e+003    1000       
       Sediment  56.6            1.3e+004     0          
         Persistence Time: 6.22e+003 hr

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