ChemSpider 2D Image | (4E)-4-[(2Z)-2-{5-[(E)-2-(4-Hydroxy-3-methoxyphenyl)vinyl]-1-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene}ethylidene]-2-methoxy-2,5-cyclohexadien-1-one | C27H24N2O4

(4E)-4-[(2Z)-2-{5-[(E)-2-(4-Hydroxy-3-methoxyphenyl)vinyl]-1-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene}ethylidene]-2-methoxy-2,5-cyclohexadien-1-one

  • Molecular FormulaC27H24N2O4
  • Average mass440.491 Da
  • Monoisotopic mass440.173615 Da
  • ChemSpider ID9526105
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-[(2Z)-2-{5-[(E)-2-(4-Hydroxy-3-methoxyphenyl)vinyl]-1-phenyl-1,2-dihydro-3H-pyrazol-3-yliden}ethyliden]-2-methoxy-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(4E)-4-[(2Z)-2-{5-[(E)-2-(4-Hydroxy-3-methoxyphenyl)vinyl]-1-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene}ethylidene]-2-methoxy-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
(4E)-4-[(2Z)-2-{5-[(E)-2-(4-Hydroxy-3-méthoxyphényl)vinyl]-1-phényl-1,2-dihydro-3H-pyrazol-3-ylidène}éthylidène]-2-méthoxy-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,5-Cyclohexadien-1-one, 4-[(2Z)-2-[1,2-dihydro-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-phenyl-3H-pyrazol-3-ylidene]ethylidene]-2-methoxy-, (4E)- [ACD/Index Name]
4,4'-(1E,1'E)-2,2'-(1-Phenyl-1H-pyrazole-3,5-diyl)-bis(ethene-2,1-diyl)bis(2-methoxyphenol)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 647.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 345.3±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.71
ACD/KOC (pH 5.5): 876.76
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.56
ACD/KOC (pH 7.4): 875.38
Polar Surface Area: 71 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 335.4±5.0 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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-014  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  0.2256
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  478.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.646E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -15.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5731
   Biowin2 (Non-Linear Model)     :   0.1022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2148  (months      )
   Biowin4 (Primary Survey Model) :   3.3019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4766
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8469
 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):  5.39E-010 Pa (4.04E-012 mm Hg)
  Log Koa (Koawin est  ): 19.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57E+003 
       Octanol/air (Koa) model:  9.29E+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 = 340.2190 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.636 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.580001 E-17 cm3/molecule-sec
      Half-Life =     0.099 Days (at 7E11 mol/cm3)
      Half-Life =      2.375 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    :  9.684E+004
      Log Koc:  4.986 

 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 = 2.798 (BCF = 628.2)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.486E+013  hours   (2.286E+012 days)
    Half-Life from Model Lake : 5.984E+014  hours   (2.494E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       3.88e-005       0.573        1000       
   Water     7.6             1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  8.23            1.3e+004     0          
     Persistence Time: 3.11e+003 hr




                    

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