ChemSpider 2D Image | (4Z)-4-[(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-2-propen-1-ylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one | C27H22N2O3

(4Z)-4-[(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-2-propen-1-ylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC27H22N2O3
  • Average mass422.475 Da
  • Monoisotopic mass422.163055 Da
  • ChemSpider ID4659989

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-[(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-2-propen-1-yliden]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4Z)-4-[(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-2-propen-1-ylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-4-[(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-méthylphényl)-2-propén-1-ylidène]-5-méthyl-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 4-[(2E)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-2-propen-1-ylidene]-2,4-dihydro-5-methyl-2-phenyl-, (4Z)- [ACD/Index Name]
(4Z)-4-[(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
331862-07-8 [RN]
4-[(2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-3-methyl-1-phenyl-1,2-diazolin-5-one
4-[3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-2-propenylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
YRHOSSYRHUPJNW-YQVNGXGASA-N

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

AG-690/37072099 [DBID]
BAS 00641215 [DBID]
ZINC08435359 [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: 589.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.2±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 124.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.85
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2357.41
    ACD/KOC (pH 5.5): 9027.82
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2357.45
    ACD/KOC (pH 7.4): 9027.97
    Polar Surface Area: 51 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 348.3±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) =  7.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.0005419
       log Kow used: 7.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3702e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.098E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.74  (KowWin est)
  Log Kaw used:  -11.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9930
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0964  (months      )
   Biowin4 (Primary Survey Model) :   3.3288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0183
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4533
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 18.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  1.81E+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 = 128.1812 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   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    :  1.102E+006
      Log Koc:  6.042 

 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 = 3.793 (BCF = 6204)
       log Kow used: 7.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.612E+009  hours   (2.755E+008 days)
    Half-Life from Model Lake : 7.213E+010  hours   (3.006E+009 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       0.00159         0.211        1000       
   Water     1.36            1.44e+003    1000       
   Soil      33.2            2.88e+003    1000       
   Sediment  65.5            1.3e+004     0          
     Persistence Time: 4.99e+003 hr

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