ChemSpider 2D Image | (4Z)-5-Methyl-2-phenyl-4-({4-[(E)-phenyldiazenyl]phenyl}hydrazono)-2,4-dihydro-3H-pyrazol-3-one | C22H18N6O

(4Z)-5-Methyl-2-phenyl-4-({4-[(E)-phenyldiazenyl]phenyl}hydrazono)-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC22H18N6O
  • Average mass382.418 Da
  • Monoisotopic mass382.154205 Da
  • ChemSpider ID4899959

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-5-Methyl-2-phenyl-4-({4-[(E)-phenyldiazenyl]phenyl}hydrazono)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4Z)-5-Methyl-2-phenyl-4-({4-[(E)-phenyldiazenyl]phenyl}hydrazono)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-5-Méthyl-2-phényl-4-({4-[(E)-phényldiazényl]phényl}hydrazono)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1H-Pyrazole-4,5-dione, 3-methyl-1-phenyl-, 4-[2-[4-[(E)-2-phenyldiazenyl]phenyl]hydrazone], (4Z)- [ACD/Index Name]
(4Z)-3-methyl-1-phenyl-1H-pyrazole-4,5-dione 4-({4-[(E)-phenyldiazenyl]phenyl}hydrazone)
(4Z)-5-METHYL-2-PHENYL-4-(2-{4-[(E)-2-PHENYLDIAZEN-1-YL]PHENYL}HYDRAZIN-1-YLIDENE)PYRAZOL-3-ONE
1H-pyrazole-4,5-dione, 3-methyl-1-phenyl-, 4-[[4-(phenylazo)phenyl]hydrazone], (4Z)-
3-methyl-1-phenyl-1H-pyrazole-4,5-dione 4-{[4-(phenyldiazenyl)phenyl]hydrazone}
5-Methyl-2-phenyl-4-[(4-phenylazo-phenyl)-hydrazono]-2,4-dihydro-pyrazol-3-one

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

BAS 00443516 [DBID]
ZINC05477084 [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: 542.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.8±30.7 °C
Index of Refraction: 1.673
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1066.96
ACD/KOC (pH 5.5): 5118.46
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1059.88
ACD/KOC (pH 7.4): 5084.48
Polar Surface Area: 82 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 303.3±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-012  (Modified Grain method)
    Subcooled liquid VP: 5.55E-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):  0.01077
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0061871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -10.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5798
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0977  (months      )
   Biowin4 (Primary Survey Model) :   3.2530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3560
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1431
 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):  7.4E-008 Pa (5.55E-010 mm Hg)
  Log Koa (Koawin est  ): 16.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.5 
       Octanol/air (Koa) model:  1.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2609 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.628E+005
      Log Koc:  5.560 

 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 = 1.000 (BCF = 10)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.368E+009  hours   (1.403E+008 days)
    Half-Life from Model Lake : 3.674E+010  hours   (1.531E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.00223         8.48         1000       
   Water     2.39            1.44e+003    1000       
   Soil      49.9            2.88e+003    1000       
   Sediment  47.7            1.3e+004     0          
     Persistence Time: 5.2e+003 hr

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