ChemSpider 2D Image | (4Z)-4-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-5-methyl-2-(2-naphthyl)-2,4-dihydro-3H-pyrazol-3-one | C29H32N2O2

(4Z)-4-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-5-methyl-2-(2-naphthyl)-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC29H32N2O2
  • Average mass440.577 Da
  • Monoisotopic mass440.246368 Da
  • ChemSpider ID12525156

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyliden]-5-methyl-2-(2-naphthyl)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4Z)-4-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-5-methyl-2-(2-naphthyl)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-4-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzylidène]-5-méthyl-2-(2-naphtyl)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 4-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-2,4-dihydro-5-methyl-2-(2-naphthalenyl)-, (4Z)- [ACD/Index Name]
(4Z)-4-(3,5-di-tert-butyl-4-hydroxybenzylidene)-5-methyl-2-(naphthalen-2-yl)-2,4-dihydro-3H-pyrazol-3-one
(Z)-4-(3,5-di-tert-butyl-4-hydroxybenzylidene)-3-methyl-1-(naphthalen-2-yl)-1H-pyrazol-5(4H)-one
353788-80-4 [RN]
4-(3,5-ditert-butyl-4-hydroxybenzylidene)-5-methyl-2-(2-naphthyl)-2,4-dihydro-3H-pyrazol-3-one
4-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-5-methyl-2-naphthalen-2-yl-2,4-dihydro-pyrazol-3-one
4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-5-methyl-2-naphthalen-2-yl-1H-pyrazol-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12862001 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 556.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 290.2±32.9 °C
    Index of Refraction: 1.588
    Molar Refractivity: 134.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.38
    ACD/LogD (pH 5.5): 6.59
    ACD/BCF (pH 5.5): 59978.56
    ACD/KOC (pH 5.5): 91551.73
    ACD/LogD (pH 7.4): 6.59
    ACD/BCF (pH 7.4): 59836.16
    ACD/KOC (pH 7.4): 91334.37
    Polar Surface Area: 53 Å2
    Polarizability: 53.3±0.5 10-24cm3
    Surface Tension: 38.8±7.0 dyne/cm
    Molar Volume: 399.7±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) =  8.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-014  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  0.0005656
       log Kow used: 8.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00039484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.27  (KowWin est)
  Log Kaw used:  -11.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2857
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8577  (months      )
   Biowin4 (Primary Survey Model) :   2.9449  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3161
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2411
 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):  5.89E-010 Pa (4.42E-012 mm Hg)
  Log Koa (Koawin est  ): 19.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E+003 
       Octanol/air (Koa) model:  6.58E+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 = 175.3993 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  9.514E+007
      Log Koc:  7.978 

 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 = 2.624 (BCF = 420.9)
       log Kow used: 8.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.229E+009  hours   (3.012E+008 days)
    Half-Life from Model Lake : 7.886E+010  hours   (3.286E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0113          1.32         1000       
   Water     1.37            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.85e+003 hr

    Click to predict properties on the Chemicalize site


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