ChemSpider 2D Image | (4Z)-2-(4-Methoxyphenyl)-5-methyl-4-(1-{[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]amino}ethylidene)-2,4-dihydro-3H-pyrazol-3-one | C22H22N6O2

(4Z)-2-(4-Methoxyphenyl)-5-methyl-4-(1-{[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]amino}ethylidene)-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC22H22N6O2
  • Average mass402.449 Da
  • Monoisotopic mass402.180420 Da
  • ChemSpider ID5004679

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-2-(4-Methoxyphenyl)-5-methyl-4-(1-{[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]amino}ethyliden)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4Z)-2-(4-Methoxyphenyl)-5-methyl-4-(1-{[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]amino}ethylidene)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-2-(4-Méthoxyphényl)-5-méthyl-4-(1-{[4-(1H-1,2,4-triazol-1-ylméthyl)phényl]amino}éthylidène)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2,4-dihydro-2-(4-methoxyphenyl)-5-methyl-4-[1-[[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]amino]ethylidene]-, (4Z)- [ACD/Index Name]
(4Z)-2-(4-methoxyphenyl)-5-methyl-4-[1-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethylidene]pyrazol-3-one
2-(4-Methoxy-phenyl)-5-methyl-4-[1-(4-[1,2,4]triazol-1-ylmethyl-phenylamino)-ethylidene]-2,4-dihydro-pyrazol-3-one
879614-79-6 [RN]

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

ASN 17260533 [DBID]
ZINC04736948 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 592.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 312.1±32.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 115.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.68
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 6.34
    ACD/KOC (pH 7.4): 92.27
    Polar Surface Area: 85 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 314.1±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-013  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  1.636
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.855E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -13.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4541
   Biowin2 (Non-Linear Model)     :   0.0859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1167  (months      )
   Biowin4 (Primary Survey Model) :   3.2358  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4199
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4641
 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):  3.28E-008 Pa (2.46E-010 mm Hg)
  Log Koa (Koawin est  ): 17.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.5 
       Octanol/air (Koa) model:  1.28E+005 
   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 =  88.4869 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.451 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1.005E+006
      Log Koc:  6.002 

 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 = 2.237 (BCF = 172.5)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.889E+012  hours   (1.621E+011 days)
    Half-Life from Model Lake : 4.243E+013  hours   (1.768E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       8.68e-006       2.59         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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